Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents: structures of two intermediates and two products
Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher; Acta Crystallographica Section E 77 (2021) 335–340; doi:10.1107/S2056989021002310

data_2243768
_publ_section_title
;
 Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents:
 structures of two intermediates and two products
;
_journal_coeditor_code           DX2035
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              335
_journal_page_last               340
_journal_paper_doi               10.1107/S2056989021002310
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C25 H23 N5 O S2'
_chemical_formula_moiety         'C25 H23 N5 O S2'
_chemical_formula_sum            'C25 H23 N5 O S2'
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_chemical_name_systematic
3'-Methyl-5'-(2-methylphenoxy)-1'-phenyl-5-(thiophen-2-yl)-3,4-dihydro-1'<i>H</i>,2<i>H</i>-3,4'-bipyrazole-2-carbothioamide
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_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
with Sapphire CCD detector
;
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_theta_min         2.854
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1333
_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^)+(0.0380P)^2^+0.0763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
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_reflns_number_gt                2524
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2243768
_cod_database_fobs_code          2243768
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              40310
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