3-(2,5-Dichlorothiophen-3-yl)-5-(2,4-dimethoxyphenyl)-1-methyl-4,5-dihydro-1<i>H</i>-pyrazole
Ibrahim, Mohammad M.; Al-Refai, Mahmoud; Ali, Basem F.; Geyer, Armin; Harms, Klaus; Marsch, Michael; IUCrData 4 (2019) x191046–; doi:10.1107/S2414314619010460

data_1552133
_publ_section_title
;
 3-(2,5-Dichlorothiophen-3-yl)-5-(2,4-dimethoxyphenyl)-1-methyl-4,5-dihydro-1<i>H</i>-pyrazole
;
_journal_coeditor_code           HB4309
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x191046
_journal_paper_doi               10.1107/S2414314619010460
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C16 H16 Cl2 N2 O2 S'
_chemical_formula_moiety         'C16 H16 Cl2 N2 O2 S'
_chemical_formula_sum            'C16 H16 Cl2 N2 O2 S'
_chemical_formula_weight         371.27
_chemical_name_systematic
3-(2,5-Dichlorothiophen-3-yl)-5-(2,4-dimethoxyphenyl)-1-methyl-4,5-dihydro-1<i>H</i>-pyrazole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                97.779(3)
_cell_angle_beta                 101.929(2)
_cell_angle_gamma                114.967(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3836(3)
_cell_length_b                   8.4780(3)
_cell_length_c                   13.3050(4)
_cell_measurement_reflns_used    30941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.73
_cell_measurement_theta_min      3.50
_cell_volume                     811.94(5)
_computing_cell_refinement
;
<i>X-AREA Recipe</i> (Stoe & Cie, 2016)
;
_computing_data_collection
;
<i>X-AREA Pilatus3_SV</i> (Stoe & Cie, 2016)
;
_computing_data_reduction
;
<i>X-AREA Integrate</i> and <i>LANA</i> (Stoe & Cie, 2016)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_publication_material
;
X-AREA (Stoe & Cie, 2016)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21767
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.255
_diffrn_reflns_theta_min         3.507
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    4.890
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>LANA</i>; Stoe & Cie, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.499
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0495
_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^)+(0.1170P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                2794
_reflns_number_total             3062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4309sup1.cif
_cod_data_source_block           I
_cod_database_code               1552133
_cod_database_fobs_code          1552133
_shelx_estimated_absorpt_t_min   0.490
_shelx_estimated_absorpt_t_max   0.591
_shelx_hkl_checksum              715
_shelx_res_checksum              9636