Crystal structure of 4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-5-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Kulkarni, Ajaykumar D.; Rahman, Md. Lutfor; Mohd. Yusoff, Mashitah; Kwong, Huey Chong; Quah, Ching Kheng; Acta Crystallographica Section E 71 (2015) 1411–1413; doi:10.1107/S2056989015020101

data_2241272
_publ_section_title
;
 Crystal structure of
 4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-5-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_coeditor_code           SU5226
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1411
_journal_page_last               1413
_journal_paper_doi               10.1107/S2056989015020101
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H22 F N5 S'
_chemical_formula_moiety         'C23 H22 F N5 S'
_chemical_formula_sum            'C23 H22 F N5 S'
_chemical_formula_weight         419.51
_chemical_name_systematic
4-({(1<i>E</i>,2<i>E</i>)-3-[3-(4-Fluorophenyl)-1-isopropyl-1<i>H</i>-indol-2-yl]allylidene}amino)-5-methyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 100.5009(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4388(8)
_cell_length_b                   23.482(3)
_cell_length_c                   14.572(3)
_cell_measurement_reflns_used    5835
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.84
_cell_volume                     2166.3(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24228
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_min         1.665
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.7791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       Block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0559P)^2^+0.3794P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                3393
_reflns_number_total             5094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5226sup1.cif
_cod_data_source_block           I
_cod_database_code               2241272
_cod_database_fobs_code          2241272
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              3407
_shelx_res_checksum              68548
_shelxl_version_number           20.13