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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/25/7112517.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7112517
loop_
_publ_author_name
'Ishikawa, Kazuhiko'
'Tanaka, Masahito'
'Suzuki, Toshiya'
'Sekine, Akiko'
'Kawasaki, Tsuneomi'
'Soai, Kenso'
'Shiro, Motoo'
'Lahav, Meir'
'Asahi, Toru'
_publ_section_title
;
 Absolute chirality of the γ-polymorph of glycine: correlation of the
 absolute structure with the optical rotation.
;
_journal_issue                   48
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6031
_journal_paper_doi               10.1039/c2cc30549f
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C2 H5 N O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   7.01706(18)
_cell_length_b                   7.01706(18)
_cell_length_c                   5.48499(15)
_cell_measurement_reflns_used    2243
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.75
_cell_measurement_theta_min      7.29
_cell_volume                     233.893(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2000-2010)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku, 2000-2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2285
_diffrn_reflns_theta_full        67.75
_diffrn_reflns_theta_max         67.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             120.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.150
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 260 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(24)
_refine_ls_extinction_coef       0.31(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     48
_refine_ls_number_reflns         543
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0486P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                534
_reflns_number_total             543
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2cc30549f.txt
_cod_data_source_block           Sample-II
_cod_database_code               7112517
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,2/3+Z
3 -X+Y,-X,1/3+Z
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
O1 O 0.54456(16) 0.54310(16) 0.48759(17) 0.0223(4) Uani 1.0 3 d .
O2 O 0.22044(15) 0.23293(14) 0.51886(18) 0.0161(4) Uani 1.0 3 d .
N3 N 0.21611(17) 0.24514(16) 1.0085(3) 0.0128(4) Uani 1.0 3 d .
C4 C 0.3924(2) 0.39216(19) 0.6065(3) 0.0130(4) Uani 1.0 3 d .
C5 C 0.4232(3) 0.3978(3) 0.8829(3) 0.0168(4) Uani 1.0 3 d .
H3A H 0.1713 0.1048 0.9608 0.0153 Uiso 1.0 3 calc R
H3B H 0.1108 0.2796 0.9697 0.0153 Uiso 1.0 3 calc R
H3C H 0.2385 0.2569 1.1726 0.0153 Uiso 1.0 3 calc R
H5A H 0.5363 0.3575 0.9220 0.0201 Uiso 1.0 3 calc R
H5B H 0.4765 0.5493 0.9429 0.0201 Uiso 1.0 3 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0230(7) 0.0179(6) 0.0150(6) 0.0019(5) 0.0045(5) -0.0002(4)
O2 0.0169(6) 0.0160(6) 0.0107(5) 0.0047(5) -0.0004(4) -0.0027(4)
N3 0.0150(7) 0.0135(6) 0.0092(6) 0.0066(5) -0.0005(4) 0.0001(5)
C4 0.0146(7) 0.0135(7) 0.0110(7) 0.0072(6) 0.0007(5) -0.0007(5)
C5 0.0143(7) 0.0179(8) 0.0126(8) 0.0039(6) -0.0009(5) -0.0005(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
O1 C4 O2 125.97(12) yes
O1 C4 C5 116.51(10) yes
O2 C4 C5 117.47(10) yes
N3 C5 C4 111.66(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 1.2473(14) yes
O2 C4 1.2599(13) yes
N3 C5 1.4758(16) yes
C4 C5 1.5292(18) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 5257127
