2-(1<i>H</i>-Benzimidazol-1-yl)-1-phenylethanone oxime
Özel Güven, Özden; Erdoğan, Taner; Çaylak, Nagihan; Hökelek, Tuncer; Acta Crystallographica Section E 63 (2007) o3463–o3464; doi:10.1107/S1600536807033570

data_2214915
_publ_section_title
;
 2-(1<i>H</i>-Benzimidazol-1-yl)-1-phenylethanone oxime
;
_journal_coeditor_code           XU2293
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3463
_journal_page_last               o3464
_journal_paper_doi               10.1107/S1600536807033570
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H13 N3 O'
_chemical_formula_moiety         'C15 H13 N3 O'
_chemical_formula_sum            'C15 H13 N3 O'
_chemical_formula_weight         251.29
_chemical_melting_point          .465E-305
_chemical_name_systematic
;
2-(1H-Benzimidazol-1-yl)-1-phenylethanone oxime
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.32950(10)
_cell_length_b                   11.2863(2)
_cell_length_c                   12.5962(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      3.6
_cell_volume                     1326.32(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994\\bbr004)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995\\bbr008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997\\bbr006)'
_computing_publication_material  'WinGX (Farrugia, 1999\\bbr007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997\\bbr019)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997\\bbr019)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1252
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968\\bbr016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.134
_refine_ls_extinction_coef       0.017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997\\bbr019)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1252
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.045
_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^)+(0.0654P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                714
_reflns_number_total             1252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2293.cif
_cod_data_source_block           I
_cod_database_code               2214915
_cod_database_fobs_code          2214915