3-(Acetylamino)benzoic acid
Hansen, Lars Kr.; Perlovich, German L.; Bauer-Brandl, Annette; Acta Crystallographica Section E 63 (2007) o2361–o2361; doi:10.1107/S1600536807017783

data_2213352
_publ_section_title
;
 3-(Acetylamino)benzoic acid
;
_journal_coeditor_code           HB2363
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2361
_journal_page_last               o2361
_journal_paper_doi               10.1107/S1600536807017783
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H9 N O3'
_chemical_formula_moiety         'C9 H9 N O3'
_chemical_formula_sum            'C9 H9 N O3'
_chemical_formula_weight         179.17
_chemical_name_systematic
;
3-(Acetylamino)benzoic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.393(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   3.9522(15)
_cell_length_b                   10.699(4)
_cell_length_c                   19.831(7)
_cell_measurement_reflns_used    1899
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.8
_cell_volume                     837.1(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2005)'
_computing_molecular_graphics    CrystalStructure
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>,  1996)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.803
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9339
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       50(6)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.496
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1187
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.0124
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                1168
_reflns_number_total             2325
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb2363.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213352
_cod_database_fobs_code          2213352