4-Hydroxybenzamide
Hansen, Lars Kr.; Perlovich, German L.; Bauer-Brandl, Annette; Acta Crystallographica Section E 63 (2007) o2362–o2362; doi:10.1107/S160053680701793X

data_2213604
_publ_section_title
;
 4-Hydroxybenzamide
;
_journal_coeditor_code           WN2135
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2362
_journal_page_last               o2362
_journal_paper_doi               10.1107/S160053680701793X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H7 N O2'
_chemical_formula_moiety         'C7 H7 N O2'
_chemical_formula_sum            'C7 H7 N O2'
_chemical_formula_weight         137.14
_chemical_melting_point          433.1
_chemical_name_systematic
;
4-Hydroxybenzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.770(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   4.5828(15)
_cell_length_b                   8.825(3)
_cell_length_c                   15.888(5)
_cell_measurement_reflns_used    1110
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.6
_cell_volume                     642.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics
;
ORTEX (McArdle, 1993) and ORTEPIII (Burnett & Johnson, (1996)
;
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_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       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5970
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             288.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   5.410
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     119
_refine_ls_number_reflns         871
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.1146
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.3454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                871
_reflns_number_total             1754
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wn2135.cif
_cod_data_source_block           III
_cod_original_cell_volume        642.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213604
_cod_database_fobs_code          2213604