(<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x171841–; doi:10.1107/S2414314617018417

data_1548682
_publ_section_title
;
 (<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
;
_journal_coeditor_code           HB4197
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x171841
_journal_paper_doi               10.1107/S2414314617018417
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C18 H13 F2 N3 O'
_chemical_formula_moiety         'C18 H13 F2 N3 O'
_chemical_formula_sum            'C18 H13 F2 N3 O'
_chemical_formula_weight         325.31
_chemical_name_systematic
(<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                68.075(4)
_cell_angle_beta                 84.220(4)
_cell_angle_gamma                74.627(4)
_cell_formula_units_Z            4
_cell_length_a                   8.1891(4)
_cell_length_b                   14.1804(6)
_cell_length_c                   14.5050(6)
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6760
_cell_measurement_theta_min      4.2010
_cell_volume                     1506.65(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i> (Cambridge Soft,
2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.869
_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  0.0294
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26379
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.829
_diffrn_reflns_theta_min         2.989
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0477P)^2^+0.4741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                4890
_reflns_number_total             7530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4197sup1.cif
_cod_data_source_block           I
_cod_database_code               1548682
_cod_database_fobs_code          1548682
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              41864
_shelx_res_checksum              98514
_shelxl_version_number           .2013