Synthesis and crystal structure of 1-octyl-3-phenylquinoxalin-2(1H)-one, C22H26N2O
Abad, Nadeem; Ferfra, Souad; Essassi, El Mokhtar; Mague, Joel T.; Ramli, Youssef; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 173–175; doi:10.1515/ncrs-2020-0404

data_8104913
_publ_section_title
;
 Synthesis and crystal structure of 1-octyl-3-phenylquinoxalin-2(1H)-one,
 C22H26N2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              173
_journal_page_last               175
_journal_paper_doi               10.1515/ncrs-2020-0404
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C22 H26 N2 O'
_chemical_formula_sum            'C22 H26 N2 O'
_chemical_formula_weight         334.45
_chemical_name_systematic
;
1-octyl-3-phenyl-1,2-dihydroquinoxaline-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.993(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.4887(9)
_cell_length_b                   5.0220(1)
_cell_length_c                   16.4551(3)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5375
_cell_measurement_theta_min      3.9378
_cell_volume                     3710.70(12)
_computing_cell_refinement       '<i>SAINT</i> [1] '
_computing_data_collection       '<i>APEX3</i> [1] '
_computing_data_reduction        '<i>SAINT</i>  [1] '
_computing_molecular_graphics    '<i>DIAMOND</i> [4] '
_computing_publication_material  '<i>SHELXTL</i> [1] '
_computing_structure_refinement  '<i>SHELXL 2018/1</i> [3] '
_computing_structure_solution    '<i>SHELXT</i> [2] '
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14888
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.530
_diffrn_reflns_theta_min         3.938
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> [5] '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.115
_exptl_transmission_factor_max   0.806
_exptl_transmission_factor_min   0.755
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.00098(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL 2018/1</i> [3]'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0473P)^2^+1.7397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3231
_reflns_number_total             3644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0404_suppl.cif
_cod_data_source_block           JTM1051_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8104913
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.937
_iucr_geom_hbonds_special_details
;
Cg 3 is the centroid of the C17...C22 benzene ring.
;