Crystal structure of <i>N</i>-(1-acetyl-3-chloro-1<i>H</i>-indazol-6-yl)-4-methoxybenzenesulfonamide
Hakmaoui, Yassine; Rakib, El Mostapha; Gamouh, Ahmed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o914–o915; doi:10.1107/S2056989015020605

data_2241293
_publ_section_title
;
 Crystal structure of
 <i>N</i>-(1-acetyl-3-chloro-1<i>H</i>-indazol-6-yl)-4-methoxybenzenesulfonamide
;
_journal_coeditor_code           TK5402
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o914
_journal_page_last               o915
_journal_paper_doi               10.1107/S2056989015020605
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H14 Cl N3 O4 S'
_chemical_formula_moiety         'C16 H14 Cl N3 O4 S'
_chemical_formula_sum            'C16 H14 Cl N3 O4 S'
_chemical_formula_weight         379.81
_chemical_melting_point          388
_chemical_name_systematic
<i>N</i>-(1-Acetyl-3-chloro-1<i>H</i>-indazol-6-yl)-4-methoxybenzenesulfonamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.2270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9664(6)
_cell_length_b                   6.4300(3)
_cell_length_c                   19.6155(9)
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.000
_cell_measurement_theta_min      3.005
_cell_volume                     1682.52(13)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0322
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.2697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                3423
_reflns_number_total             4461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk5402sup1.cif
_cod_data_source_block           I
_cod_database_code               2241293
_cod_database_fobs_code          2241293
_shelx_hkl_checksum              71666
_shelx_res_checksum              9414