2-(1<i>H</i>-Benzimidazol-1-yl)-1-(furan-2-yl)ethanone <i>O</i>-2,4-dichlorobenzyloxime
Özel Güven, Özden; Erdoğan, Taner; Çaylak, Nagihan; Hökelek, Tuncer; Acta Crystallographica Section E 63 (2007) o4090–o4091; doi:10.1107/S1600536807045345

data_2215703
_publ_section_title
;
 2-(1<i>H</i>-Benzimidazol-1-yl)-1-(furan-2-yl)ethanone
 <i>O</i>-2,4-dichlorobenzyloxime
;
_journal_coeditor_code           XU2319
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4090
_journal_page_last               o4091
_journal_paper_doi               10.1107/S1600536807045345
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H15 Cl2 N3 O2'
_chemical_formula_moiety         'C20 H15 Cl2 N3 O2'
_chemical_formula_sum            'C20 H15 Cl2 N3 O2'
_chemical_formula_weight         400.25
_chemical_name_systematic
;
2-(1H-Benzimidazol-1-yl)-1-(furan-2-yl)ethanone O-2,4-dichlorobenzyloxime
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.036(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.44070(10)
_cell_length_b                   5.3902(2)
_cell_length_c                   18.6522(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.55
_cell_measurement_theta_min      3.52
_cell_volume                     946.81(4)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD-4'
_diffrn_measurement_method       'Non-profiled \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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2117
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.9147
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.196
_refine_ls_abs_structure_details 'Flack (1983), with no Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0466P)^2^+0.1729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                1174
_reflns_number_total             1995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2319.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215703
_cod_database_fobs_code          2215703