Non-centrosymmetric racemates: space-group frequencies and conformational similarities between crystallographically independent molecules
Dalhus, Bjørn; Görbitz, Carl Henrik; Acta Crystallographica Section B 56 (2000) 715–719; doi:10.1107/S0108768100002172

data_2102116
_publ_section_title
;
 Non-centrosymmetric racemates: space-group frequencies and
 conformational similarities between crystallographically independent
 molecules
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              715
_journal_page_last               719
_journal_paper_doi               10.1107/S0108768100002172
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C5 H9 N O2'
_chemical_formula_weight         115.13
_chemical_name_common            DL-Allylglycine
_chemical_name_systematic
;
  DL-2-amino-4-pentenoic acid
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8588(5)
_cell_length_b                   4.8125(3)
_cell_length_c                   25.0546(13)
_cell_measurement_reflns_used    5506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      39.66
_cell_measurement_theta_min      2.44
_cell_volume                     1188.73(11)
_computing_cell_refinement       'Saint (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'Saint (Siemens, 1995)'
_computing_molecular_graphics    'Sybyl 6.4 (Tripos, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Siemens Smart CCD Diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0369
_diffrn_reflns_av_sigmaI/netI    .0275
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            26563
_diffrn_reflns_theta_full        40.10
_diffrn_reflns_theta_max         40.10
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    .099
_exptl_absorpt_correction_T_max  .990
_exptl_absorpt_correction_T_min  .961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick (1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .10
_refine_diff_density_max         .457
_refine_diff_density_min         -.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          .0533
_refine_ls_R_factor_gt           .0440
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1107
_reflns_number_gt                6251
_reflns_number_total             7312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            os0044.cif
_cod_data_source_block           I
_cod_database_code               2102116