Crystal structure and Hirshfeld surface analysis of 1-(2,4-di-chloro-benz-yl)-5-methyl-<i>N</i>-(thio-phene-2-sulfon-yl)-1<i>H</i>-pyrazole-3-carboxamide.
Aydin, Abdullah; Akkurt, Mehmet; Gur, Zehra Tugce; Banoğlu, Erden; Acta crystallographica. Section E, Crystallographic communications 74 (2018) 747–751; doi:10.1107/S2056989018006242

data_2311570
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 1-(2,4-di-chloro-benz-yl)-5-methyl-<i>N</i>-(thio-phene-2-sulfon-yl)-1<i>H</i>-pyrazole-3-carboxamide.
;
_journal_coeditor_code           RZ5232
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              747
_journal_page_last               751
_journal_paper_doi               10.1107/S2056989018006242
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C16 H13 Cl2 N3 O3 S2'
_chemical_formula_moiety         'C16 H13 Cl2 N3 O3 S2'
_chemical_formula_sum            'C16 H13 Cl2 N3 O3 S2'
_chemical_formula_weight         430.31
_chemical_name_systematic
1-(2,4-Dichlorobenzyl)-5-methyl-<i>N</i>-(thiophene-2-sulfonyl)-1<i>H</i>-pyrazole-3-carboxamide
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                76.091(2)
_cell_angle_beta                 74.610(2)
_cell_angle_gamma                87.970(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2706(4)
_cell_length_b                   8.7726(4)
_cell_length_c                   13.6433(7)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.39
_cell_volume                     925.98(8)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT-2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19595
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            'translucent light white'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.985
_exptl_crystal_size_mid          0.675
_exptl_crystal_size_min          0.516
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.818
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+0.8819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                4134
_reflns_number_total             4598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz5232sup1.cif
_cod_data_source_block           I
_cod_database_code               2311570
_shelx_hkl_checksum              92070
_shelx_res_checksum              6263