(<i>Z</i>)-3-(2,6-Dichlorophenyl)-1-(pyridin-3-yl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
Liu, Jian-Bing; Dai, Hong; Tao, Wei-Feng; Jin, Zhong; Fang, Jian-Xin; Acta Crystallographica Section E 61 (2005) o3599–o3601; doi:10.1107/S1600536805031454

data_2200006
_publ_section_title
(<i>Z</i>)-3-(2,6-Dichlorophenyl)-1-(pyridin-3-yl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
_journal_coeditor_code           AT6036
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3599
_journal_page_last               o3601
_journal_paper_doi               10.1107/S1600536805031454
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H10 Cl2 N4 O'
_chemical_formula_moiety         'C16 H10 Cl2 N4 O'
_chemical_formula_sum            'C16 H10 Cl2 N4 O'
_chemical_formula_weight         345.18
_chemical_name_systematic
;
(Z)-3-(2,6-Dichlorophenyl)-1-(pyridin-3-yl)-2-(1H-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 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.280(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0749(14)
_cell_length_b                   19.795(3)
_cell_length_c                   10.1321(17)
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.28
_cell_volume                     1602.7(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker,1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8638
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.2713P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                2308
_reflns_number_total             2837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at6036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200006
_cod_database_fobs_code          2200006