1-(3,4-Dichlorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
Tong-De Li; Na-Na Tian; Sai Bi; Jun Wan; Acta Crystallographica Section E 63 (2007) o3063–o3063; doi:10.1107/S1600536807026207

data_2214018
_publ_section_title
;
 1-(3,4-Dichlorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
;
_journal_coeditor_code           AT2305
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3063
_journal_page_last               o3063
_journal_paper_doi               10.1107/S1600536807026207
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H9 Cl2 N3 O'
_chemical_formula_moiety         'C11 H9 Cl2 N3 O'
_chemical_formula_sum            'C11 H9 Cl2 N3 O'
_chemical_formula_weight         270.11
_chemical_name_systematic
;
1-(3,4-Dichlorophenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.830(2)
_cell_angle_beta                 78.724(2)
_cell_angle_gamma                75.612(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8296(10)
_cell_length_b                   7.1403(11)
_cell_length_c                   12.3933(19)
_cell_measurement_reflns_used    1835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.12
_cell_volume                     570.19(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
;
Siemens SMART 1000 CCD area-detector
;
_diffrn_measurement_method       \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  0.0089
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3183
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.9622
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.664
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.664
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0346
_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^)+(0.1029P)^2^+0.463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                1955
_reflns_number_total             2194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2305.cif
_cod_data_source_block           I
_cod_database_code               2214018
_cod_database_fobs_code          2214018