5-Methyl-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazol-3-yl 4-methylbenzenesulfonate
Murtaza, Shahzad; Kausar, Naghmana; Tahir, M. Nawaz; Tariq, Javaria; Bibi, Samaira; Acta Crystallographica Section E 68 (2012) o2196–; doi:10.1107/S1600536812027717

data_2235615
_publ_section_title
;
 5-Methyl-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazol-3-yl
 4-methylbenzenesulfonate
;
_journal_coeditor_code           SJ5243
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2196
_journal_paper_doi               10.1107/S1600536812027717
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H18 N2 O5 S2'
_chemical_formula_moiety         'C18 H18 N2 O5 S2'
_chemical_formula_sum            'C18 H18 N2 O5 S2'
_chemical_formula_weight         406.46
_chemical_name_systematic
;
5-Methyl-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazol-3-yl
4-methylbenzenesulfonate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.521(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.296(2)
_cell_length_b                   8.0444(7)
_cell_length_c                   20.915(2)
_cell_measurement_reflns_used    2548
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      1.85
_cell_volume                     3709.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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 7.80
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15506
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.353
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.6607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                2548
_reflns_number_total             4124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5243.cif
_cod_data_source_block           I
_cod_original_cell_volume        3709.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2235615
_cod_database_fobs_code          2235615