1-Allyl-3-benzyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
Kandri Rodi, Youssef; Haoudi, Amal; Capet, Frédéric; Mazzah, Ahmed; Essassi, El Mokhtar; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) o1477–o1478; doi:10.1107/S1600536813023568

data_2238508
_publ_contact_author
;
Amal Haoudi
Laboratoire de Chimie Organique Appliqu\'ee, Universit\'e Sidi Mohamed
Ben Abdallah, Facult\'e des Sciences et Techniques, Route d'Immouzzer,
BP 2202 F\`es, Morocco
;
_publ_section_title
;
 1-Allyl-3-benzyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           IM2438
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1477
_journal_page_last               o1478
_journal_paper_doi               10.1107/S1600536813023568
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H16 N2 O'
_chemical_formula_moiety         'C17 H16 N2 O'
_chemical_formula_sum            'C17 H16 N2 O'
_chemical_formula_weight         264.32
_chemical_name_systematic
;
1-Allyl-3-benzyl-1<i>H</i>-benzimidazol-2(3<i>H</i>)-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                94.2180(10)
_cell_angle_beta                 113.5430(10)
_cell_angle_gamma                106.2650(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0667(2)
_cell_length_b                   9.3922(2)
_cell_length_c                   9.6486(2)
_cell_measurement_reflns_used    3494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.31
_cell_volume                     706.87(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12670
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0617P)^2^+0.1232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                2573
_reflns_number_total             3494
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2438.cif
_cod_data_source_block           I
_cod_database_code               2238508
_cod_database_fobs_code          2238508