Crystal structure, Hirshfeld surface analysis and density functional theory study of 1-nonyl-3-phenylquinoxalin-2-one
Abad, Nadeem; Chkirate, Karim; Al-Ostoot, Fares Hezam; Van Meervelt, Luc; Lahmidi, Sanae; Ferfra, Souad; Ramli, Youssef; Essassi, El Mokhtar; Acta Crystallographica Section E 77 (2021) 1037–1042; doi:10.1107/S2056989021009737

data_2243924
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and density functional
 theory study of 1-nonyl-3-phenylquinoxalin-2-one
;
_journal_coeditor_code           DJ2034
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1037
_journal_page_last               1042
_journal_paper_doi               10.1107/S2056989021009737
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C23 H28 N2 O'
_chemical_formula_moiety         'C23 H28 N2 O'
_chemical_formula_sum            'C23 H28 N2 O'
_chemical_formula_weight         348.47
_chemical_name_systematic
;
1-Nonyl-3-phenylquinoxalin-2-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
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_cell_angle_beta                 98.327(3)
_cell_angle_gamma                91.255(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2353(2)
_cell_length_b                   13.5065(5)
_cell_length_c                   14.3158(5)
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3730
_cell_measurement_theta_min      3.0410
_cell_volume                     990.83(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
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CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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<i>SHELXL2016/4</i> (Sheldrick, 2015b)
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_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20242
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_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.907
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+0.4832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2402
_reflns_number_gt                2864
_reflns_number_total             4058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2034sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2243924.cif.'
_cod_database_code               2243924
_cod_database_fobs_code          2243924
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              36505
_shelx_res_checksum              97208