# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_pn
#TrackingRef '16241_web_deposit_cif_file_0_HuanmingHuang_1355727101.3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 N O4'
_chemical_formula_weight         325.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.355(3)
_cell_length_b                   4.6193(9)
_cell_length_c                   26.723(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.262(9)
_cell_angle_gamma                90.00
_cell_volume                     1672.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8618
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2916
_reflns_number_gt                1753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+0.1957P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2916
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1851
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.56301(14) 0.3727(5) 0.08504(8) 0.0747(7) Uani 1 1 d . . .
O2 O 0.92688(16) 0.8530(6) 0.15289(9) 0.0993(9) Uani 1 1 d . . .
O3 O 0.8480(3) 1.2726(10) -0.00848(12) 0.1586(17) Uani 1 1 d . . .
O4 O 0.92435(18) 1.2229(7) 0.07486(10) 0.1093(10) Uani 1 1 d . . .
N1 N 0.68171(15) 0.9815(5) 0.00345(8) 0.0500(6) Uani 1 1 d . . .
C1 C 0.6914(2) 0.2291(7) 0.18658(12) 0.0611(8) Uani 1 1 d . . .
H1 H 0.6297 0.1413 0.1752 0.073 Uiso 1 1 calc R . .
C2 C 0.7570(2) 0.1672(8) 0.23648(13) 0.0728(9) Uani 1 1 d . . .
H2 H 0.7392 0.0405 0.2588 0.087 Uiso 1 1 calc R . .
C3 C 0.8490(2) 0.2948(7) 0.25289(12) 0.0698(9) Uani 1 1 d . . .
H3 H 0.8934 0.2533 0.2863 0.084 Uiso 1 1 calc R . .
C4 C 0.8751(2) 0.4822(7) 0.22017(11) 0.0608(8) Uani 1 1 d . . .
H4 H 0.9375 0.5664 0.2316 0.073 Uiso 1 1 calc R . .
C5 C 0.81054(18) 0.5490(6) 0.17031(10) 0.0480(7) Uani 1 1 d . . .
C6 C 0.71703(18) 0.4200(6) 0.15359(10) 0.0483(7) Uani 1 1 d . . .
C7 C 0.64465(18) 0.4856(6) 0.10051(10) 0.0495(7) Uani 1 1 d . . .
C8 C 0.67691(17) 0.6919(6) 0.06862(10) 0.0467(6) Uani 1 1 d . . .
C9 C 0.77142(17) 0.8219(6) 0.08407(10) 0.0458(6) Uani 1 1 d . . .
C10 C 0.84445(19) 0.7534(6) 0.13624(11) 0.0548(7) Uani 1 1 d . . .
C11 C 0.6245(2) 0.7963(6) 0.01907(11) 0.0518(7) Uani 1 1 d . . .
H11 H 0.5600 0.7467 -0.0005 0.062 Uiso 1 1 calc R . .
C12 C 0.77324(18) 1.0011(6) 0.04248(10) 0.0508(7) Uani 1 1 d . . .
C13 C 0.6450(2) 1.1341(7) -0.04772(11) 0.0613(8) Uani 1 1 d . . .
H13A H 0.6821 1.3121 -0.0454 0.074 Uiso 1 1 calc R . .
H13B H 0.5764 1.1858 -0.0546 0.074 Uiso 1 1 calc R . .
C14 C 0.6531(2) 0.9594(7) -0.09288(11) 0.0680(9) Uani 1 1 d . . .
H14A H 0.6161 0.7811 -0.0954 0.082 Uiso 1 1 calc R . .
H14B H 0.7217 0.9089 -0.0863 0.082 Uiso 1 1 calc R . .
C15 C 0.6141(3) 1.1218(8) -0.14536(13) 0.0964(13) Uani 1 1 d . . .
H15A H 0.5495 1.1990 -0.1487 0.116 Uiso 1 1 calc R . .
H15B H 0.6574 1.2848 -0.1442 0.116 Uiso 1 1 calc R . .
C16 C 0.6059(4) 0.9524(11) -0.19215(15) 0.1326(18) Uani 1 1 d . . .
H16A H 0.6697 0.8786 -0.1899 0.199 Uiso 1 1 calc R . .
H16B H 0.5812 1.0723 -0.2231 0.199 Uiso 1 1 calc R . .
H16C H 0.5614 0.7938 -0.1946 0.199 Uiso 1 1 calc R . .
C17 C 0.8513(2) 1.1778(7) 0.03321(13) 0.0635(8) Uani 1 1 d . . .
C18 C 1.0106(3) 1.3772(11) 0.07086(17) 0.1206(17) Uani 1 1 d . . .
H18A H 1.0242 1.3165 0.0392 0.145 Uiso 1 1 calc R . .
H18B H 0.9981 1.5840 0.0685 0.145 Uiso 1 1 calc R . .
C19 C 1.0927(3) 1.3142(11) 0.11652(19) 0.1202(16) Uani 1 1 d . . .
H19A H 1.0747 1.3436 0.1477 0.180 Uiso 1 1 calc R . .
H19B H 1.1465 1.4399 0.1176 0.180 Uiso 1 1 calc R . .
H19C H 1.1123 1.1164 0.1152 0.180 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0466(11) 0.0990(17) 0.0659(13) 0.0138(12) 0.0016(10) -0.0224(11)
O2 0.0570(13) 0.137(2) 0.0770(16) 0.0399(15) -0.0136(11) -0.0394(14)
O3 0.139(3) 0.244(4) 0.075(2) 0.045(2) 0.0114(17) -0.100(3)
O4 0.0731(15) 0.156(3) 0.0783(17) 0.0388(16) -0.0021(13) -0.0543(16)
N1 0.0521(13) 0.0510(13) 0.0416(12) 0.0026(11) 0.0082(10) 0.0020(11)
C1 0.0520(16) 0.075(2) 0.0540(17) 0.0065(15) 0.0140(14) -0.0060(15)
C2 0.075(2) 0.085(2) 0.060(2) 0.0194(17) 0.0241(17) 0.0028(18)
C3 0.066(2) 0.085(2) 0.0479(17) 0.0137(16) 0.0056(15) 0.0036(17)
C4 0.0500(16) 0.075(2) 0.0465(16) 0.0032(16) 0.0017(13) -0.0006(15)
C5 0.0435(14) 0.0539(16) 0.0414(14) -0.0015(13) 0.0070(11) 0.0016(12)
C6 0.0442(14) 0.0529(16) 0.0454(15) -0.0014(13) 0.0115(11) 0.0006(12)
C7 0.0411(14) 0.0567(16) 0.0451(15) -0.0020(13) 0.0065(12) -0.0021(13)
C8 0.0404(14) 0.0510(15) 0.0434(15) -0.0029(12) 0.0064(11) 0.0032(12)
C9 0.0430(14) 0.0483(15) 0.0416(15) -0.0015(12) 0.0082(11) -0.0008(12)
C10 0.0417(15) 0.0625(18) 0.0513(16) 0.0022(14) 0.0035(13) -0.0051(13)
C11 0.0470(15) 0.0556(16) 0.0450(15) -0.0036(13) 0.0047(12) 0.0010(13)
C12 0.0522(15) 0.0491(15) 0.0480(16) -0.0044(13) 0.0121(12) 0.0002(13)
C13 0.0704(19) 0.0558(18) 0.0502(17) 0.0089(14) 0.0095(14) 0.0086(14)
C14 0.088(2) 0.065(2) 0.0479(18) 0.0061(15) 0.0176(15) -0.0056(17)
C15 0.153(4) 0.075(2) 0.061(2) 0.0076(19) 0.034(2) -0.016(2)
C16 0.184(5) 0.137(4) 0.062(3) 0.017(3) 0.021(3) -0.015(4)
C17 0.070(2) 0.0615(19) 0.0561(19) 0.0053(16) 0.0173(16) -0.0101(16)
C18 0.085(3) 0.158(4) 0.106(3) 0.032(3) 0.014(2) -0.062(3)
C19 0.070(3) 0.143(4) 0.137(4) 0.000(3) 0.019(3) -0.030(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.223(3) . ?
O2 C10 1.209(3) . ?
O3 C17 1.183(4) . ?
O4 C17 1.269(4) . ?
O4 C18 1.463(4) . ?
N1 C11 1.344(3) . ?
N1 C12 1.385(3) . ?
N1 C13 1.473(3) . ?
C1 C6 1.380(4) . ?
C1 C2 1.385(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 C10 1.500(4) . ?
C6 C7 1.487(3) . ?
C7 C8 1.452(4) . ?
C8 C11 1.376(3) . ?
C8 C9 1.415(3) . ?
C9 C12 1.393(4) . ?
C9 C10 1.476(3) . ?
C11 H11 0.9300 . ?
C12 C17 1.472(4) . ?
C13 C14 1.488(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.524(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.447(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C19 1.419(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O4 C18 119.3(3) . . ?
C11 N1 C12 109.4(2) . . ?
C11 N1 C13 121.7(2) . . ?
C12 N1 C13 128.9(2) . . ?
C6 C1 C2 120.5(3) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 C10 118.5(2) . . ?
C6 C5 C10 122.9(2) . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 C7 119.4(2) . . ?
C5 C6 C7 120.8(2) . . ?
O1 C7 C8 122.5(2) . . ?
O1 C7 C6 121.7(2) . . ?
C8 C7 C6 115.8(2) . . ?
C11 C8 C9 107.4(2) . . ?
C11 C8 C7 128.0(2) . . ?
C9 C8 C7 124.6(2) . . ?
C12 C9 C8 106.7(2) . . ?
C12 C9 C10 133.4(2) . . ?
C8 C9 C10 119.9(2) . . ?
O2 C10 C9 124.7(3) . . ?
O2 C10 C5 119.4(2) . . ?
C9 C10 C5 115.9(2) . . ?
N1 C11 C8 109.0(2) . . ?
N1 C11 H11 125.5 . . ?
C8 C11 H11 125.5 . . ?
N1 C12 C9 107.4(2) . . ?
N1 C12 C17 119.7(2) . . ?
C9 C12 C17 132.8(2) . . ?
N1 C13 C14 113.2(2) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 112.1(3) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 115.4(3) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 O4 122.0(3) . . ?
O3 C17 C12 124.5(3) . . ?
O4 C17 C12 113.4(3) . . ?
C19 C18 O4 108.7(3) . . ?
C19 C18 H18A 110.0 . . ?
O4 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
O4 C18 H18B 110.0 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.9(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C10 -179.2(3) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C6 C7 -179.2(3) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C10 C5 C6 C1 178.6(3) . . . . ?
C4 C5 C6 C7 179.7(2) . . . . ?
C10 C5 C6 C7 -1.3(4) . . . . ?
C1 C6 C7 O1 -0.6(4) . . . . ?
C5 C6 C7 O1 179.3(3) . . . . ?
C1 C6 C7 C8 179.1(2) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
O1 C7 C8 C11 1.5(4) . . . . ?
C6 C7 C8 C11 -178.2(3) . . . . ?
O1 C7 C8 C9 -178.1(3) . . . . ?
C6 C7 C8 C9 2.2(4) . . . . ?
C11 C8 C9 C12 -0.6(3) . . . . ?
C7 C8 C9 C12 179.1(2) . . . . ?
C11 C8 C9 C10 179.3(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C12 C9 C10 O2 -0.2(5) . . . . ?
C8 C9 C10 O2 179.9(3) . . . . ?
C12 C9 C10 C5 178.6(3) . . . . ?
C8 C9 C10 C5 -1.3(4) . . . . ?
C4 C5 C10 O2 0.4(4) . . . . ?
C6 C5 C10 O2 -178.7(3) . . . . ?
C4 C5 C10 C9 -178.5(3) . . . . ?
C6 C5 C10 C9 2.4(4) . . . . ?
C12 N1 C11 C8 0.3(3) . . . . ?
C13 N1 C11 C8 -178.6(2) . . . . ?
C9 C8 C11 N1 0.2(3) . . . . ?
C7 C8 C11 N1 -179.5(2) . . . . ?
C11 N1 C12 C9 -0.7(3) . . . . ?
C13 N1 C12 C9 178.1(2) . . . . ?
C11 N1 C12 C17 176.2(2) . . . . ?
C13 N1 C12 C17 -5.0(4) . . . . ?
C8 C9 C12 N1 0.7(3) . . . . ?
C10 C9 C12 N1 -179.2(3) . . . . ?
C8 C9 C12 C17 -175.6(3) . . . . ?
C10 C9 C12 C17 4.5(5) . . . . ?
C11 N1 C13 C14 -84.1(3) . . . . ?
C12 N1 C13 C14 97.3(3) . . . . ?
N1 C13 C14 C15 179.7(3) . . . . ?
C13 C14 C15 C16 -171.3(4) . . . . ?
C18 O4 C17 O3 -4.9(6) . . . . ?
C18 O4 C17 C12 175.5(4) . . . . ?
N1 C12 C17 O3 -12.2(5) . . . . ?
C9 C12 C17 O3 163.8(4) . . . . ?
N1 C12 C17 O4 167.4(3) . . . . ?
C9 C12 C17 O4 -16.6(5) . . . . ?
C17 O4 C18 C19 -159.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.038


_database_code_depnum_ccdc_archive 'CCDC 915884'