4-{[(<i>E</i>)-2,3-Dihydroxybenzylidene]amino}-<i>N</i>-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Tahir, M. Nawaz; Khan, Abdul Haleem; Iqbal, Mohammad S.; Munir, Christy; Aziz, Tariq; Acta Crystallographica Section E 68 (2012) o2125–; doi:10.1107/S1600536812026657

data_2235360
_publ_section_title
;
 4-{[(<i>E</i>)-2,3-Dihydroxybenzylidene]amino}-<i>N</i>-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
;
_journal_coeditor_code           BQ2368
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2125
_journal_paper_doi               10.1107/S1600536812026657
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H15 N3 O5 S'
_chemical_formula_moiety         'C17 H15 N3 O5 S'
_chemical_formula_sum            'C17 H15 N3 O5 S'
_chemical_formula_weight         373.38
_chemical_name_systematic
;
4-{[(<i>E</i>)-2,3-Dihydroxybenzylidene]amino}-
<i>N</i>-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.181(4)
_cell_angle_beta                 99.776(4)
_cell_angle_gamma                99.606(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1881(6)
_cell_length_b                   10.6682(10)
_cell_length_c                   11.6865(9)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.78
_cell_volume                     868.74(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12511
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.265
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0529P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                2004
_reflns_number_total             3389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2368.cif
_cod_data_source_block           I
_cod_database_code               2235360
_cod_database_fobs_code          2235360