Two isostructural 3-(5-aryloxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(thiophen-2-yl)prop-2-en-1-ones: disorder and supramolecular assembly
Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher; Acta Crystallographica Section E 76 (2020) 48–52; doi:10.1107/S205698901901658X

data_2243214
_publ_section_title
;
 Two isostructural
 3-(5-aryloxy-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(thiophen-2-yl)prop-2-en-1-ones:
 disorder and supramolecular assembly
;
_journal_coeditor_code           ZL2765
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              48
_journal_page_last               52
_journal_paper_doi               10.1107/S205698901901658X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C23 H18 N2 O2 S'
_chemical_formula_moiety         'C23 H18 N2 O2 S'
_chemical_formula_sum            'C23 H18 N2 O2 S'
_chemical_formula_weight         386.45
_chemical_name_systematic
3-(3-Methyl-5-phenoxy-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1-(thiophen-2-yl)prop-2-en-1-one
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.712(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6158(5)
_cell_length_b                   19.8846(11)
_cell_length_c                   10.3773(6)
_cell_measurement_reflns_used    3725
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.604
_cell_measurement_theta_min      2.048
_cell_volume                     1980.04(19)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.604
_diffrn_reflns_theta_min         2.048
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.144
_refine_ls_extinction_coef       0.0059(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0467P)^2^+0.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                2446
_reflns_number_total             3725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2765sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243214
_cod_database_fobs_code          2243214
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.973
_shelx_hkl_checksum              77503
_shelx_res_checksum              53918
_shelxl_version_number           2.014