<i>N</i>-Acetyl-4-[(2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate and <i>N</i>-acetyl-4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate
Chumakov, Yurii M.; Tsapkov, Victor I.; Bocelli, Gabriele; Antosyak, Boris Ya.; Acta Crystallographica Section C 61 (2005) o460–o463; doi:10.1107/S0108270105017853

data_2015020
_publ_section_title
;
 <i>N</i>-Acetyl-4-[(2-hydroxybenzylidene)amino]benzenesulfonamide
 monohydrate and
 <i>N</i>-acetyl-4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonamide
 monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o460
_journal_page_last               o463
_journal_paper_doi               10.1107/S0108270105017853
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H13 Br N2 O4 S , H2 O'
_chemical_formula_moiety         'C15 H13 Br N2 O4 S , H2 O'
_chemical_formula_sum            'C15 H15 Br N2 O5 S'
_chemical_formula_weight         415.26
_chemical_melting_point          70
_chemical_name_common
;
sulfonamide
;
_chemical_name_systematic
;N-acetyl-4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonamide
 monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.428(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.858(3)
_cell_length_b                   4.855(2)
_cell_length_c                   12.708(3)
_cell_measurement_reflns_used    8514
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      5.6
_cell_volume                     1656.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13900
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.6173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2446
_reflns_number_total             2893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1053.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015020
_cod_database_fobs_code          2015020