4-[(2-Hydroxybenzylidene)amino]-<i>N</i>-(5-methylisoxazol-3-yl)benzenesulfonamide: a monoclinic polymorph
Ebenezer, Samuel; Muthiah, Packianathan Thomas; Acta Crystallographica Section E 66 (2010) o2574–; doi:10.1107/S1600536810036585

data_2227672
_publ_section_title
;
 4-[(2-Hydroxybenzylidene)amino]-<i>N</i>-(5-methylisoxazol-3-yl)benzenesulfonamide:
 a monoclinic polymorph
;
_journal_coeditor_code           IS2595
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2574
_journal_paper_doi               10.1107/S1600536810036585
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H15 N3 O4 S'
_chemical_formula_moiety         'C17 H15 N3 O4 S'
_chemical_formula_sum            'C17 H15 N3 O4 S'
_chemical_formula_weight         357.39
_chemical_name_systematic
4-[(2-Hydroxybenzylidene)amino]-<i>N</i>-(5-methylisoxazol-3-yl)benzenesulfonamide
_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
_cell_angle_alpha                90
_cell_angle_beta                 112.9620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.03740(10)
_cell_length_b                   17.9244(3)
_cell_length_c                   14.5175(3)
_cell_measurement_reflns_used    2953
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     1686.15(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14935
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.9817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2198
_reflns_number_total             2953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2595.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227672
_cod_database_fobs_code          2227672