(<i>E</i>,<i>E</i>)-4-{4-[3-(4-Chloroanilino)-1-hydroxybut-2-enylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}benzenesulfonamide
Asiri, Abdullah M.; Faidallah, Hassan M.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o1590–; doi:10.1107/S1600536811020617

data_2230922
_publ_section_title
;
 (<i>E</i>,<i>E</i>)-4-{4-[3-(4-Chloroanilino)-1-hydroxybut-2-enylidene]-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}benzenesulfonamide
;
_journal_coeditor_code           XU5227
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1590
_journal_paper_doi               10.1107/S1600536811020617
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H19 Cl N4 O4 S'
_chemical_formula_moiety         'C20 H19 Cl N4 O4 S'
_chemical_formula_sum            'C20 H19 Cl N4 O4 S'
_chemical_formula_weight         446.90
_chemical_name_systematic
;
(<i>E</i>,<i>E</i>)-4-{4-[3-(4-Chloroanilino)-1-hydroxybut-2-enylidene]-
3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrazol-1-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.496(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7513(17)
_cell_length_b                   17.545(2)
_cell_length_c                   7.6203(9)
_cell_measurement_reflns_used    656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.13
_cell_measurement_theta_min      2.32
_cell_volume                     1932.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.099
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32586
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.8595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2605
_reflns_number_total             3426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5227.cif
_cod_data_source_block           I
_cod_original_cell_volume        1932.6(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230922
_cod_database_fobs_code          2230922