(<i>Z</i>)-3-(4-Chlorophenyl)-1-(2,4-difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
Peng, Xin-Mei; Yin, Ben-Tao; Zhou, Cheng-He; Acta Crystallographica Section E 68 (2012) o1828–; doi:10.1107/S1600536812022118

data_2235149
_publ_section_title
;
 (<i>Z</i>)-3-(4-Chlorophenyl)-1-(2,4-difluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
;
_journal_coeditor_code           LH5474
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1828
_journal_paper_doi               10.1107/S1600536812022118
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H10 Cl F2 N3 O'
_chemical_formula_moiety         'C17 H10 Cl F2 N3 O'
_chemical_formula_sum            'C17 H10 Cl F2 N3 O'
_chemical_formula_weight         345.73
_chemical_name_systematic
;
(<i>Z</i>)-3-(4-Chlorophenyl)-1-(2,4-difluorophenyl)-2-(1<i>H</i>-1,2,4-
triazol-1-yl)prop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.378(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.237(3)
_cell_length_b                   10.466(2)
_cell_length_c                   26.554(5)
_cell_measurement_reflns_used    5332
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.18
_cell_volume                     4679.1(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25352
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.9394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.345
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.7017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                5656
_reflns_number_total             9200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5474.cif
_cod_data_source_block           I
_cod_original_cell_volume        4679.2(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235149
_cod_database_fobs_code          2235149