4-[(2-Hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide
Tan, Yi-Han; Teoh, Siang Guan; Loh, Wan-Sin; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o2610–o2611; doi:10.1107/S1600536810036949

data_2227995
_publ_section_title
;
 4-[(2-Hydroxy-5-nitrobenzylidene)amino]benzenesulfonamide
;
_journal_coeditor_code           SJ5036
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2610
_journal_page_last               o2611
_journal_paper_doi               10.1107/S1600536810036949
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H11 N3 O5 S'
_chemical_formula_moiety         'C13 H11 N3 O5 S'
_chemical_formula_sum            'C13 H11 N3 O5 S'
_chemical_formula_weight         321.31
_chemical_name_systematic
;
4-[(2-Hydroxy-5-nitrobenzylidene)amino]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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.5440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.76980(10)
_cell_length_b                   26.4754(3)
_cell_length_c                   9.96830(10)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.47
_cell_measurement_theta_min      2.84
_cell_volume                     1337.21(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) (Sheldrick, 2008) and PLATON (Spek,
2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29377
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.8959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.7191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                4104
_reflns_number_total             4825
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5036.cif
_cod_data_source_block           I
_cod_original_cell_volume        1337.21(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227995
_cod_database_fobs_code          2227995