1-Dodecyl-1<i>H</i>-benzo[<i>d</i>]imidazol-2(3<i>H</i>)-one
Belaziz, Dounia; Kandri Rodi, Youssef; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 68 (2012) o3069–; doi:10.1107/S1600536812041189

data_2236369
_publ_contact_author
;
Dounia Belaziz
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-Dodecyl-1<i>H</i>-benzo[<i>d</i>]imidazol-2(3<i>H</i>)-one
;
_journal_coeditor_code           IM2402
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3069
_journal_paper_doi               10.1107/S1600536812041189
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H30 N2 O'
_chemical_formula_moiety         'C19 H30 N2 O'
_chemical_formula_sum            'C19 H30 N2 O'
_chemical_formula_weight         302.45
_chemical_melting_point          346.5
_chemical_name_systematic
;
1-Dodecyl-1<i>H</i>-benzo[<i>d</i>]imidazol-2(3<i>H</i>)-one
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.843(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.3223(14)
_cell_length_b                   4.8318(2)
_cell_length_c                   21.9831(8)
_cell_measurement_reflns_used    4637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.4
_cell_volume                     3599.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29002
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0721P)^2^+1.0300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                3179
_reflns_number_total             4637
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            im2402.cif
_cod_data_source_block           I
_cod_database_code               2236369
_cod_database_fobs_code          2236369