2-(1<i>H</i>-Benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
Jun Wan; Chun-Li Li; Xue-Mei Li; Shu-Sheng Zhang; Ping-Kai Ouyang; Acta Crystallographica Section E 61 (2005) o3232–o3233; doi:10.1107/S1600536805028448

data_2206987
_publ_section_title
2-(1<i>H</i>-Benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
_journal_coeditor_code           IS6120
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3232
_journal_page_last               o3233
_journal_paper_doi               10.1107/S1600536805028448
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H10 Cl2 N6 O'
_chemical_formula_moiety         'C16 H10 Cl2 N6 O'
_chemical_formula_sum            'C16 H10 Cl2 N6 O'
_chemical_formula_weight         373.20
_chemical_name_systematic
;
2-(1H-Benzotriazol-1-yl))-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-
yl)ethanone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.028(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.950(3)
_cell_length_b                   9.9632(15)
_cell_length_c                   15.538(2)
_cell_measurement_reflns_used    2583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.3
_cell_volume                     3265.9(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8949
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0678
_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
'calc w = 1/[\s^2^(Fo^2^)+(0.0519P)^2^+3.9871P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                2500
_reflns_number_total             3199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6120.cif
_cod_data_source_block           I
_cod_original_cell_volume        3266.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206987
_cod_database_fobs_code          2206987