Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 1-decyl-2,3-dihydro-1<i>H</i>-benzimidazol-2-one
Ait Elmachkouri, Younesse; Saber, Asmaa; Irrou, Ezaddine; Amer, Bushra; Mague, Joel T.; Hökelek, Tuncer; Labd Taha, Mohamed; Sebbar, Nada Kheira; Essassi, El Mokhtar; Acta Crystallographica Section E 77 (2021) 559–563; doi:10.1107/S2056989021004291

data_2243817
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and interaction energy
 calculation of 1-decyl-2,3-dihydro-1<i>H</i>-benzimidazol-2-one
;
_journal_coeditor_code           WM5606
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              559
_journal_page_last               563
_journal_paper_doi               10.1107/S2056989021004291
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C17 H26 N2 O'
_chemical_formula_moiety         'C17 H26 N2 O'
_chemical_formula_sum            'C17 H26 N2 O'
_chemical_formula_weight         274.40
_chemical_name_systematic
;
1-Decyl-2,3-dihydro-1<i>H</i>-benzimidazol-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.4330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3256(5)
_cell_length_b                   5.5662(2)
_cell_length_c                   16.7244(5)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4018
_cell_measurement_theta_min      2.5719
_cell_volume                     1599.31(9)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11457
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.255
_diffrn_reflns_theta_min         5.616
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.262
_refine_ls_extinction_coef       0.0415(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL 2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.3296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                2857
_reflns_number_total             3082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5606sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243817
_cod_database_fobs_code          2243817
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              32217
_shelx_res_checksum              4996