Ethyl 2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x181106–; doi:10.1107/S2414314618011069

data_1549779
_publ_section_title
;
 Ethyl
 2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate
;
_journal_coeditor_code           HB4250
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181106
_journal_paper_doi               10.1107/S2414314618011069
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C25 H24 N4 O3 S'
_chemical_formula_moiety         'C25 H24 N4 O3 S'
_chemical_formula_sum            'C25 H24 N4 O3 S'
_chemical_formula_weight         460.54
_chemical_name_systematic
;Ethyl
2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90.635(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3287(7)
_cell_length_b                   13.8956(9)
_cell_length_c                   20.3124(15)
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4040
_cell_measurement_theta_min      3.9180
_cell_volume                     2350.7(3)
_computing_cell_refinement
;
SHELXS97 (Sheldrick, 2008)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
<i>CHEMDRAW Ultra</i> (Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
ORTEP-3 for Windows and WinGX (Farrugia, 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction 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  0.0748
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22546
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.828
_diffrn_reflns_theta_min         1.465
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0677P)^2^+0.1629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                2688
_reflns_number_total             5978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4250sup1.cif
_cod_data_source_block           I
_cod_database_code               1549779
_cod_database_fobs_code          1549779
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              20713
_shelx_res_checksum              47763