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# 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
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 836390'
#TrackingRef 'web_deposit_cif_file_0_NidhinPaul_1362362793.acta.cif'
_cell_special_details ?
#Added by publCIF
_audit_update_record
;
2013-03-03 # Formatted by publCIF
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
(Z)-1,4-diphenyl-2-(4-toluidino)-2-butane-1,4-dione
_chemical_name_common
(Z)-1,4-diphenyl-2-(4-toluidino)-2-butane-1,4-dione
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C23 H19 N O2'
_chemical_formula_weight 341.39
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 10.0504(7)
_cell_length_b 8.6750(7)
_cell_length_c 21.4200(12)
_cell_angle_alpha 90.00
_cell_angle_beta 103.066(6)
_cell_angle_gamma 90.00
_cell_volume 1819.2(2)
_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 ?
_exptl_crystal_colour ?
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.20
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.246
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 720
_exptl_absorpt_coefficient_mu 0.079
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.9797
_exptl_absorpt_correction_T_max 0.9902
_exptl_absorpt_process_details
'(CrysAlis Pro; Oxford Diffraction, 2009)'
_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 'Oxford Diffraction Xcalibur-S'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 11790
_diffrn_reflns_av_R_equivalents 0.0331
_diffrn_reflns_av_sigmaI/netI 0.0304
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_theta_min 3.05
_diffrn_reflns_theta_max 25.00
_reflns_number_total 3197
_reflns_number_gt 2314
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_cell_refinement 'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction 'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material 'PLATON (Spek, 2009)'
_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^)+(0.1000P)^2^+0.0000P] 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 3197
_refine_ls_number_parameters 236
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0695
_refine_ls_R_factor_gt 0.0477
_refine_ls_wR_factor_ref 0.1626
_refine_ls_wR_factor_gt 0.1407
_refine_ls_goodness_of_fit_ref 1.018
_refine_ls_restrained_S_all 1.018
_refine_ls_shift/su_max 0.073
_refine_ls_shift/su_mean 0.013
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
N1 N 0.37127(17) 0.31998(17) 0.00875(7) 0.0481(4) Uani 1 1 d . . .
H1 H 0.4031 0.2584 -0.0158 0.058 Uiso 1 1 calc R . .
O2 O 0.12928(14) 0.42251(15) 0.05623(6) 0.0556(4) Uani 1 1 d . . .
O1 O 0.35215(15) 0.20998(15) -0.10866(6) 0.0580(4) Uani 1 1 d . . .
C9 C 0.26248(18) 0.4046(2) -0.01978(8) 0.0415(4) Uani 1 1 d . . .
C17 C 0.44023(18) 0.3197(2) 0.07454(8) 0.0430(5) Uani 1 1 d . . .
C5 C 0.17988(19) 0.2932(2) -0.19661(8) 0.0443(5) Uani 1 1 d . . .
C11 C 0.18832(17) 0.6663(2) 0.02108(7) 0.0419(5) Uani 1 1 d . . .
C8 C 0.20487(19) 0.3977(2) -0.08384(8) 0.0447(5) Uani 1 1 d . . .
H8 H 0.1312 0.4620 -0.1002 0.054 Uiso 1 1 calc R . .
C7 C 0.2518(2) 0.2967(2) -0.12736(8) 0.0438(5) Uani 1 1 d . . .
C10 C 0.18917(17) 0.4962(2) 0.02263(7) 0.0406(4) Uani 1 1 d . . .
C6 C 0.2425(2) 0.2177(2) -0.23925(9) 0.0555(5) Uani 1 1 d . . .
H6 H 0.3271 0.1712 -0.2242 0.067 Uiso 1 1 calc R . .
C18 C 0.4883(2) 0.1811(2) 0.10304(10) 0.0562(5) Uani 1 1 d . . .
H18 H 0.4721 0.0899 0.0797 0.067 Uiso 1 1 calc R . .
C20 C 0.5852(2) 0.3101(3) 0.20294(10) 0.0584(6) Uani 1 1 d . . .
C21 C 0.46541(18) 0.4532(2) 0.11017(8) 0.0495(5) Uani 1 1 d . . .
H21 H 0.4355 0.5475 0.0915 0.059 Uiso 1 1 calc R . .
C22 C 0.53509(19) 0.4471(3) 0.17361(9) 0.0560(5) Uani 1 1 d . . .
H22 H 0.5488 0.5378 0.1973 0.067 Uiso 1 1 calc R . .
C12 C 0.2420(2) 0.7497(2) -0.02271(9) 0.0523(5) Uani 1 1 d . . .
H12 H 0.2808 0.6992 -0.0526 0.063 Uiso 1 1 calc R . .
C2 C 0.0567(2) 0.2767(3) -0.32662(10) 0.0620(6) Uani 1 1 d . . .
H2 H 0.0151 0.2700 -0.3700 0.074 Uiso 1 1 calc R . .
C13 C 0.2371(2) 0.9088(3) -0.02140(11) 0.0699(6) Uani 1 1 d . . .
H13 H 0.2716 0.9658 -0.0510 0.084 Uiso 1 1 calc R . .
C4 C 0.0549(2) 0.3624(3) -0.22059(9) 0.0650(6) Uani 1 1 d . . .
H4 H 0.0117 0.4155 -0.1930 0.078 Uiso 1 1 calc R . .
C1 C 0.1817(2) 0.2102(2) -0.30359(10) 0.0637(6) Uani 1 1 d . . .
H1A H 0.2257 0.1597 -0.3315 0.076 Uiso 1 1 calc R . .
C19 C 0.5603(2) 0.1783(3) 0.16611(10) 0.0660(7) Uani 1 1 d . . .
H19 H 0.5930 0.0845 0.1844 0.079 Uiso 1 1 calc R . .
C16 C 0.1336(2) 0.7433(3) 0.06593(10) 0.0580(6) Uani 1 1 d . . .
H16 H 0.0980 0.6876 0.0955 0.070 Uiso 1 1 calc R . .
C15 C 0.1313(2) 0.9006(3) 0.06711(11) 0.0739(7) Uani 1 1 d . . .
H15 H 0.0954 0.9517 0.0978 0.089 Uiso 1 1 calc R . .
C14 C 0.1818(2) 0.9832(3) 0.02319(13) 0.0777(7) Uani 1 1 d . . .
H14 H 0.1785 1.0903 0.0236 0.093 Uiso 1 1 calc R . .
C3 C -0.0068(2) 0.3534(3) -0.28528(10) 0.0741(7) Uani 1 1 d . . .
H3 H -0.0914 0.3994 -0.3008 0.089 Uiso 1 1 calc R . .
C23 C 0.6651(3) 0.3074(3) 0.27141(11) 0.0891(9) Uani 1 1 d . . .
H23A H 0.7462 0.3686 0.2754 0.134 Uiso 1 1 calc R . .
H23B H 0.6900 0.2032 0.2839 0.134 Uiso 1 1 calc R . .
H23C H 0.6102 0.3489 0.2987 0.134 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
N1 0.0506(10) 0.0521(10) 0.0397(9) 0.0018(7) 0.0064(7) 0.0063(7)
O2 0.0588(9) 0.0652(9) 0.0457(8) 0.0145(6) 0.0180(6) -0.0029(7)
O1 0.0667(10) 0.0558(9) 0.0494(8) 0.0011(6) 0.0087(7) 0.0134(7)
C9 0.0460(11) 0.0400(10) 0.0384(10) 0.0070(7) 0.0092(8) -0.0047(8)
C17 0.0387(10) 0.0490(11) 0.0406(10) 0.0063(8) 0.0073(8) -0.0014(8)
C5 0.0532(12) 0.0424(10) 0.0382(10) 0.0010(8) 0.0125(9) -0.0064(8)
C11 0.0369(10) 0.0503(12) 0.0349(9) -0.0007(8) 0.0007(8) -0.0013(8)
C8 0.0492(11) 0.0476(11) 0.0365(9) 0.0039(8) 0.0082(8) 0.0012(9)
C7 0.0486(12) 0.0414(10) 0.0405(10) 0.0049(8) 0.0083(8) -0.0021(9)
C10 0.0389(10) 0.0503(11) 0.0303(9) 0.0043(8) 0.0028(8) -0.0027(8)
C6 0.0619(13) 0.0551(13) 0.0484(11) -0.0080(9) 0.0104(10) 0.0046(10)
C18 0.0561(13) 0.0482(12) 0.0595(13) 0.0050(9) 0.0030(10) 0.0026(9)
C20 0.0436(12) 0.0778(16) 0.0486(11) 0.0093(11) -0.0001(9) -0.0053(10)
C21 0.0431(11) 0.0498(12) 0.0518(11) 0.0057(9) 0.0028(9) -0.0040(9)
C22 0.0478(12) 0.0634(14) 0.0526(12) -0.0052(10) 0.0026(9) -0.0094(10)
C12 0.0521(12) 0.0497(12) 0.0542(12) 0.0038(9) 0.0102(9) -0.0040(10)
C2 0.0727(16) 0.0724(15) 0.0382(10) -0.0039(10) 0.0072(10) -0.0063(12)
C13 0.0692(15) 0.0537(14) 0.0826(16) 0.0131(12) 0.0083(12) -0.0095(11)
C4 0.0616(14) 0.0888(17) 0.0441(11) -0.0060(11) 0.0111(10) 0.0138(12)
C1 0.0757(16) 0.0708(15) 0.0461(12) -0.0146(10) 0.0170(11) 0.0017(12)
C19 0.0615(15) 0.0636(15) 0.0648(14) 0.0226(11) -0.0026(12) 0.0047(11)
C16 0.0516(13) 0.0699(15) 0.0526(12) -0.0101(10) 0.0120(10) 0.0007(11)
C15 0.0650(15) 0.0680(17) 0.0854(17) -0.0274(13) 0.0103(13) 0.0061(12)
C14 0.0638(15) 0.0494(14) 0.110(2) -0.0120(14) -0.0020(14) 0.0015(11)
C3 0.0650(15) 0.104(2) 0.0491(13) 0.0014(12) 0.0034(11) 0.0139(13)
C23 0.0746(18) 0.120(2) 0.0591(15) 0.0161(14) -0.0130(13) -0.0050(15)
_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
N1 C9 1.344(2) . ?
N1 C17 1.423(2) . ?
N1 H1 0.8600 . ?
O2 C10 1.2187(19) . ?
O1 C7 1.249(2) . ?
C9 C8 1.365(2) . ?
C9 C10 1.517(2) . ?
C17 C21 1.379(3) . ?
C17 C18 1.385(3) . ?
C5 C4 1.382(3) . ?
C5 C6 1.386(3) . ?
C5 C7 1.496(2) . ?
C11 C16 1.383(3) . ?
C11 C12 1.387(2) . ?
C11 C10 1.476(3) . ?
C8 C7 1.435(3) . ?
C8 H8 0.9300 . ?
C6 C1 1.377(3) . ?
C6 H6 0.9300 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C20 C19 1.379(3) . ?
C20 C22 1.385(3) . ?
C20 C23 1.505(3) . ?
C21 C22 1.382(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C2 C1 1.368(3) . ?
C2 C3 1.375(3) . ?
C2 H2 0.9300 . ?
C13 C14 1.371(3) . ?
C13 H13 0.9300 . ?
C4 C3 1.386(3) . ?
C4 H4 0.9300 . ?
C1 H1A 0.9300 . ?
C19 H19 0.9300 . ?
C16 C15 1.365(3) . ?
C16 H16 0.9300 . ?
C15 C14 1.368(3) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C9 N1 C17 127.98(16) . . ?
C9 N1 H1 116.0 . . ?
C17 N1 H1 116.0 . . ?
N1 C9 C8 123.36(17) . . ?
N1 C9 C10 117.98(14) . . ?
C8 C9 C10 118.15(16) . . ?
C21 C17 C18 118.90(17) . . ?
C21 C17 N1 122.29(16) . . ?
C18 C17 N1 118.76(17) . . ?
C4 C5 C6 118.08(17) . . ?
C4 C5 C7 123.68(16) . . ?
C6 C5 C7 118.23(18) . . ?
C16 C11 C12 119.66(19) . . ?
C16 C11 C10 117.95(16) . . ?
C12 C11 C10 122.38(16) . . ?
C9 C8 C7 123.56(17) . . ?
C9 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
O1 C7 C8 121.32(16) . . ?
O1 C7 C5 118.68(16) . . ?
C8 C7 C5 120.00(16) . . ?
O2 C10 C11 122.46(16) . . ?
O2 C10 C9 116.75(17) . . ?
C11 C10 C9 120.76(14) . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C19 C18 C17 119.97(19) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C20 C22 116.86(18) . . ?
C19 C20 C23 122.2(2) . . ?
C22 C20 C23 121.0(2) . . ?
C17 C21 C22 120.07(18) . . ?
C17 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C20 122.02(19) . . ?
C21 C22 H22 119.0 . . ?
C20 C22 H22 119.0 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C1 C2 C3 119.59(19) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C5 C4 C3 120.68(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C2 C1 C6 120.30(19) . . ?
C2 C1 H1A 119.8 . . ?
C6 C1 H1A 119.8 . . ?
C20 C19 C18 122.2(2) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C15 C16 C11 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C17 N1 C9 C8 179.05(17) . . . . ?
C17 N1 C9 C10 -9.2(3) . . . . ?
C9 N1 C17 C21 -40.4(3) . . . . ?
C9 N1 C17 C18 142.1(2) . . . . ?
N1 C9 C8 C7 1.7(3) . . . . ?
C10 C9 C8 C7 -170.04(16) . . . . ?
C9 C8 C7 O1 -1.6(3) . . . . ?
C9 C8 C7 C5 178.16(16) . . . . ?
C4 C5 C7 O1 168.1(2) . . . . ?
C6 C5 C7 O1 -12.5(3) . . . . ?
C4 C5 C7 C8 -11.6(3) . . . . ?
C6 C5 C7 C8 167.81(17) . . . . ?
C16 C11 C10 O2 9.2(2) . . . . ?
C12 C11 C10 O2 -171.88(17) . . . . ?
C16 C11 C10 C9 -172.68(16) . . . . ?
C12 C11 C10 C9 6.3(2) . . . . ?
N1 C9 C10 O2 -67.1(2) . . . . ?
C8 C9 C10 O2 105.05(19) . . . . ?
N1 C9 C10 C11 114.64(18) . . . . ?
C8 C9 C10 C11 -73.2(2) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C7 C5 C6 C1 179.94(18) . . . . ?
C21 C17 C18 C19 -0.1(3) . . . . ?
N1 C17 C18 C19 177.46(18) . . . . ?
C18 C17 C21 C22 -1.3(3) . . . . ?
N1 C17 C21 C22 -178.77(17) . . . . ?
C17 C21 C22 C20 2.0(3) . . . . ?
C19 C20 C22 C21 -1.1(3) . . . . ?
C23 C20 C22 C21 177.76(19) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C13 179.76(17) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C6 C5 C4 C3 1.3(3) . . . . ?
C7 C5 C4 C3 -179.32(19) . . . . ?
C3 C2 C1 C6 1.1(4) . . . . ?
C5 C6 C1 C2 -0.6(3) . . . . ?
C22 C20 C19 C18 -0.4(3) . . . . ?
C23 C20 C19 C18 -179.2(2) . . . . ?
C17 C18 C19 C20 0.9(3) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
C10 C11 C16 C15 179.39(18) . . . . ?
C11 C16 C15 C14 0.8(3) . . . . ?
C16 C15 C14 C13 -1.2(4) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max 0.158
_refine_diff_density_min -0.193
_refine_diff_density_rms 0.036