<i>N</i>-Carboxy-<small>L</small>-phenylalanine anhydride
Kanazawa, Hitoshi; Acta Crystallographica Section C 56 (2000) 469–470; doi:10.1107/S0108270100000330

data_2010803
_publ_section_title
;
 <i>N</i>-Carboxy-<small>L</small>-phenylalanine anhydride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              469
_journal_page_last               470
_journal_paper_doi               10.1107/S0108270100000330
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H9 N O3 '
_chemical_formula_sum            'C10 H9 N O3'
_chemical_formula_weight         191.19
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.881(2)
_cell_length_b                   15.753(2)
_cell_length_c                   5.4764(5)
_cell_measurement_reflns_used    1440
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      1.245
_cell_volume                     938.7(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       'PROCESS (Rigaku, 1996)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .968
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .059
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6823
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_exptl_absorpt_coefficient_mu    .101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .21
_refine_diff_density_min         -.17
_refine_ls_extinction_coef       .075(9)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1427
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+{0.067[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .158
_reflns_number_gt                1032
_reflns_number_total             1427
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            de1122.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C10 H9 N O3 '
_cod_database_code               2010803