3-[1-(4-Sulfamoylphenyl)-5-<i>p</i>-tolyl-1<i>H</i>-pyrazol-3-yl]propanoic acid and 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1<i>H</i>-pyrazol-3-yl]propanoic acid–dichloromethane–diethyl ether–water (2/0.72/1/1)
Kumarasinghe, Isuru R.; Hruby, Victor J.; Nichol, Gary S.; Acta Crystallographica Section C 65 (2009) o296–o299; doi:10.1107/S010827010901676X

data_2017130
_publ_section_title
;
 3-[1-(4-Sulfamoylphenyl)-5-<i>p</i>-tolyl-1<i>H</i>-pyrazol-3-yl]propanoic
 acid and
 3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1<i>H</i>-pyrazol-3-yl]propanoic
 acid--dichloromethane--diethyl ether--water (2/0.72/1/1)
;
_journal_coeditor_code           FN3023
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o296
_journal_page_last               o299
_journal_paper_doi               10.1107/S010827010901676X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'C18 H16 Br N3 O4 S , 0.36 C H2 Cl2 , 0.5 C4 H10 O , 0.5 H2 O'
_chemical_formula_moiety
'2 C18 H16 Br N3 O4 S , 0.72 C H2 Cl2 , C4 H10 O , H2 O'
_chemical_formula_sum            'C20.36 H24.72 Br Cl0.72 N3 O5 S'
_chemical_formula_weight         527.05
_chemical_name_systematic
;Bis{3-[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)-1<i>H</i>-pyrazol-3-yl]propanoic
acid}
 dichloromethane 0.72-solvate diethyl ether solvate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.567(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   49.255(15)
_cell_length_b                   11.702(3)
_cell_length_c                   16.181(5)
_cell_measurement_reflns_used    8341
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.22
_cell_volume                     9282(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP3 for Windows (Farrugia, 1997) and Mercury (Version 2.2; Macrae
<i>et al.</i>,  2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23405
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.9075
_exptl_absorpt_correction_T_min  0.4316
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS, Version 2008/1; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4307
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8605
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0604P)^2^+10.1055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                6781
_reflns_number_total             8605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3023.cif
_cod_data_source_block           II
_cod_original_cell_volume        9283(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20.36 H24.72 Br Cl0.72 N3 S O5'
_cod_database_code               2017130
_cod_database_fobs_code          2017130