Synthesis and crystal structure of 2-((1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methylene)-2,3-dihydro-1H-inden-1-one, C23H16N2OS
Alqahtani, Alaa; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 969–971; doi:10.1515/ncrs-2019-0189

data_8105907
_publ_section_title
;
 Synthesis and crystal structure of
 2-((1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methylene)-2,3-dihydro-1H-inden-1-one,
 C23H16N2OS
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              969
_journal_page_last               971
_journal_paper_doi               10.1515/ncrs-2019-0189
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C23 H16 N2 O S'
_chemical_formula_sum            'C23 H16 N2 O S'
_chemical_formula_weight         368.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4988(9)
_cell_length_b                   19.5060(9)
_cell_length_c                   9.2893(4)
_cell_measurement_reflns_used    4261
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.8470
_cell_measurement_theta_min      5.1350
_cell_volume                     3533.1(3)
_computing_cell_refinement       'CrysAlis PRO [10]'
_computing_data_collection       'CrysAlis PRO [10]'
_computing_data_reduction        'CrysAlis PRO [10]'
_computing_molecular_graphics    'ORTEP-3 for Windows [13]'
_computing_publication_material  'ORTEP-3 for Windows [13]'
_computing_structure_refinement  'SHELXL [12]'
_computing_structure_solution    'SHELXS [11]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17282
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.693
_diffrn_reflns_theta_min         2.335
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41g (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 1860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7967
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0542P)^2^+0.1728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1269
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.693
_reflns_number_gt                5569
_reflns_number_total             7967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0189_suppl.cif
_cod_data_source_block           bmk1641bt
_cod_database_code               8105907
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              3131
_shelx_hkl_checksum              214
_publcif_funding_html
;
<span class="funder"><span class="fundref-name" 
data-id="">Deanship of Scientific Research at Umm 
Al-Qura University </span><span class="fundref-subname" 
data-id=""></span> (<span class="fundref-grant-
group"><span class="fundref-grant-type">grant</span> 
No. <span class="fundref-grant-id">17-MED-1-03-
0007</span> to <span class="fundref-grant-recipient">Alaa 
Alqahtani</span></span>).</span>
;