# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LTyrosineethylester3
_database_code_depnum_ccdc_archive 'CCDC 1045260'
_audit_update_record             
;
2015-01-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_chemical_name_systematic        'L tyrosine ethyl ester'
_chemical_name_common            'L tyrosine ethyl ester'
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H15 N O3'
_chemical_formula_sum            'C11 H15 N O3'
_chemical_formula_weight         209.24
_chemical_absolute_configuration syn
_cell_length_a                   12.6554(36)
_cell_length_b                   16.0575(33)
_cell_length_c                   5.2045(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1057.64(45)
_cell_formula_units_Z            4
_space_group                     P212121
_cell_measurement_temperature    308(2)
_diffrn_ambient_temperature      308(2)
_diffrn_radiation_wavelength     0.4499
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Soleil synchrotron'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         368
_refine_ls_number_parameters     134
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          2.629
_refine_ls_wR_factor_ref         0.284
_refine_ls_goodness_of_fit_ref   1.636



_diffrn_measured_fraction_theta_max 37.5



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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
C2 C 0 -0.08209(30) 0.40855(24) -0.11200(74) 1 5.62(44) 0.07116
N1 N 0 -0.14663(34) 0.46770(33) -0.26847(83) 1 5.62(44) 0.07116
C1 C 0 0.03212(32) 0.43375(38) -0.07604(83) 1 5.62(44) 0.07116
C3 C 0 -0.08186(29) 0.31890(18) -0.22572(60) 1 5.62(44) 0.07116
H2 H 0 -0.1133(12) 0.40637(68) 0.0539(20) 1 6.74(53) 0.08540
H1a H 0 -0.2159(11) 0.43965(80) -0.2841(33) 1 6.74(53) 0.08540
H1b H 0 -0.1162(13) 0.46988(81) -0.4436(26) 1 6.74(53) 0.08540
O2 O 0 0.07993(60) 0.47759(61) -0.2250(15) 1 5.62(44) 0.07116
O3 O 0 0.06901(39) 0.40843(49) 0.14851(99) 1 5.62(44) 0.07116
C4 C 0 -0.01977(27) 0.25269(15) -0.08340(62) 1 5.62(44) 0.07116
H3a H 0 -0.1541(11) 0.30248(74) -0.2312(34) 1 6.74(53) 0.08540
H3b H 0 -0.0587(12) 0.32323(76) -0.3986(21) 1 6.74(53) 0.08540
C10 C 0 0.17572(27) 0.43587(21) 0.21571(68) 1 5.62(44) 0.07116
C5 C 0 -0.06278(28) 0.21293(19) 0.13032(61) 1 5.62(44) 0.07116
C9 C 0 0.08107(27) 0.22981(16) -0.16449(50) 1 5.62(44) 0.07116
C11 C 0 0.23935(30) 0.36421(22) 0.28403(72) 1 5.62(44) 0.07116
H10a H 0 0.1647(11) 0.47149(80) 0.3591(30) 1 6.74(53) 0.08540
H10b H 0 0.2043(12) 0.46696(94) 0.0763(33) 1 6.74(53) 0.08540
C6 C 0 -0.00654(25) 0.15170(19) 0.26137(65) 1 5.62(44) 0.07116
H5 H 0 -0.1311(12) 0.22638(82) 0.1925(29) 1 6.74(53) 0.08540
C8 C 0 0.13737(23) 0.16779(17) -0.03084(56) 1 5.62(44) 0.07116
H9 H 0 0.1124(11) 0.25613(77) -0.3108(28) 1 6.74(53) 0.08540
H11a H 0 0.2240(12) 0.31966(69) 0.1705(28) 1 6.74(53) 0.08540
H11b H 0 0.2227(13) 0.35268(95) 0.4582(24) 1 6.74(53) 0.08540
H11c H 0 0.3125(10) 0.37627(82) 0.2711(32) 1 6.74(53) 0.08540
C7 C 0 0.09441(26) 0.12773(20) 0.18448(63) 1 5.62(44) 0.07116
H6 H 0 -0.0379(13) 0.12539(67) 0.4074(24) 1 6.74(53) 0.08540
H8 H 0 0.2063(12) 0.15298(95) -0.0889(22) 1 6.74(53) 0.08540
O1 O 0 0.14759(37) 0.06753(28) 0.31819(81) 1 5.62(44) 0.07116
H1 H 0 0.1155(14) 0.04530(96) 0.4742(28) 1 6.74(53) 0.08540

# start Validation Reply Form
_vrf_ATOM007_LTyrosineethylester3 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Refinement on powder patterns, so this has not to be present
;
_vrf_PLAT201_LTyrosineethylester3 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         15 Why ? 
RESPONSE: Refinement on powder patterns, so atoms are refined isotropically
;
# end Validation Reply Form
_exptl_crystal_colour            white
_exptl_crystal_description       powder
_symmetry_space_group_name_H-M   'P 21 21 21'
_exptl_crystal_recrystallization_method 'under pressure'
