2,3-Dihydroxy-<i>N</i>-methylbenzamide monohydrate
Jose Escalada; Danna Freedman; Eric J. Werner; Acta Crystallographica Section E 60 (2004) o1296–o1298; doi:10.1107/S1600536804015302

data_2204046
_publ_section_title
;
 2,3-Dihydroxy-<i>N</i>-methylbenzamide monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1296
_journal_page_last               o1298
_journal_paper_doi               10.1107/S1600536804015302
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C8 H9 N O3, H2 O'
_chemical_formula_moiety         'C8 H9 N O3, H2 O'
_chemical_formula_sum            'C8 H11 N O4'
_chemical_formula_weight         185.18
_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
_cell_angle_beta                 93.280(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2905(8)
_cell_length_b                   9.4810(10)
_cell_length_c                   11.8860(10)
_cell_measurement_reflns_used    1569
_cell_measurement_temperature    126.2
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.8
_cell_volume                     820.23(14)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003) '
_computing_data_reduction        SAINT
_computing_molecular_graphics    'TEXSAN and PLATON (Spek, 2004)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation and Rigaku, 1998)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.9639
_diffrn_measured_fraction_theta_max 0.9639
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3625
_diffrn_reflns_theta_full        24.66
_diffrn_reflns_theta_max         24.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1016
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                1016
_reflns_number_total             1335
_reflns_threshold_expression     F^2^>3\s(F^2^)
_cod_data_source_file            lh6219.cif
_cod_data_source_block           I
_cod_original_cell_volume        820.3(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204046
_cod_database_fobs_code          2204046