#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001828
loop_
_publ_author_name
'Coquerel, G.'
'Petit, M. N.'
'Robert, F.'
_publ_section_title
;
 Structure of (+)-(<i>S</i>)-5-phenyl-5-ethylhydantoin
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              824
_journal_page_last               825
_journal_paper_doi               10.1107/S0108270192011788
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C11 H12 N2 O2'
_chemical_formula_sum            'C11 H12 N2 O2'
_chemical_formula_weight         204.23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.230
_cell_length_b                   10.701
_cell_length_c                   15.550
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     1036.675
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1089
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_meas      1.29
_exptl_crystal_description       'acicular along a'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   2.36
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     137
_refine_ls_number_reflns         542
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          542
_reflns_number_total             1089
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1028.cif
_cod_data_source_block           pa1028_structure_1_of_1
_cod_original_cell_volume        1036(7)
_cod_database_code               2001828
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .8175(8) .6788(8) .1877(3) .0387
C(2) .7420(10) .7092(7) .1094(4) .0402
O(2) .8468(8) .7307(5) .0451(3) .0585
N(3) .5227(9) .7143(5) .1162(3) .0381
C(4) .4520(10) .6812(7) .1949(4) .0337
O(4) .2674(6) .6731(6) .2190(3) .0417
C(5) .6480(10) .6604(6) .2509(3) .0303
C(6) .6590(10) .7537(5) .3244(3) .0278
C(7) .8280(10) .8328(7) .3361(4) .0441
C(8) .8290(10) .9152(7) .4046(4) .0549
C(9) .6580(10) .9223(7) .4596(4) .0537
C(10) .4910(10) .8427(8) .4483(4) .0564
C(11) .4880(10) .7590(7) .3818(4) .0438
C(12) .6470(10) .5234(6) .2840(4) .0413
C(13) .8430(10) .4913(6) .3386(4) .0490
H(1) .9051 .6710 .1958 .0630
H(3) .4231 .7263 .0726 .0630
H(7) .9613 .8230 .2980 .0630
H(8) .9352 .9479 .4167 .0630
H(9) .6694 .9775 .5061 .0630
H(10) .3506 .8426 .4895 .0630
H(11) .3125 .7123 .3738 .0630
H(121) .6698 .4649 .2260 .0630
H(122) .5013 .5103 .3152 .0630
H(131) .8112 .5429 .3863 .0630
H(132) .8358 .3924 .3566 .0630
H(133) .9690 .5094 .3083 .0630
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(5) N(1) C(2) 113.0(5) yes
N(3) C(2) N(1) 106.7(6) yes
C(4) N(3) C(2) 112.6(6) yes
C(5) C(4) N(3) 107.3(5) yes
C(4) C(5) N(1) 100.2(4) yes
C(6) C(5) C(4) 111.8(5) yes
C(12) C(5) C(4) 109.1(6) yes
C(7) C(6) C(5) 122.9(6) yes
C(11) C(6) C(7) 118.6(6) yes
C(9) C(8) C(7) 120.9(7) yes
C(11) C(10) C(9) 121.0(7) yes
C(13) C(12) C(5) 113.3(6) yes
O(2) C(2) N(1) 127.3(6) yes
N(3) C(2) O(2) 126.0(7) yes
O(4) C(4) N(3) 127.5(7) yes
C(5) C(4) O(4) 125.2(6) yes
C(6) C(5) N(1) 112.7(5) yes
C(12) C(5) N(1) 110.6(6) yes
C(12) C(5) C(6) 111.8(4) yes
C(11) C(6) C(5) 118.5(6) yes
C(8) C(7) C(6) 120.2(7) yes
C(10) C(9) C(8) 118.9(6) yes
C(10) C(11) C(6) 120.3(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.345(8) yes
C(2) O(2) 1.215(8) yes
N(3) C(4) 1.349(8) yes
C(4) C(5) 1.514(8) yes
C(5) C(12) 1.554(8) yes
C(6) C(11) 1.388(8) yes
C(8) C(9) 1.370(10) yes
C(10) C(11) 1.369(9) yes
N(1) C(5) 1.456(7) yes
C(2) N(3) 1.374(7) yes
C(4) O(4) 1.213(7) yes
C(5) C(6) 1.519(7) yes
C(6) C(7) 1.365(8) yes
C(7) C(8) 1.382(9) yes
C(9) C(10) 1.360(10) yes
C(12) C(13) 1.527(9) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 6540813
