Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-<i>a</i>]pyridine-8-carboxylate
El Kalai, Fouad; Baydere, Cemile; Dege, Necmi; Abudunia, Abdulmalik; Benchat, Noureddine; Karrouchi, Khalid; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022001517

data_2244039
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenylethyl
 3-nitroso-2-phenylimidazo[1,2-<i>a</i>]pyridine-8-carboxylate
;
_journal_coeditor_code           WM5632
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022001517
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C22 H15 N3 O4'
_chemical_formula_moiety         'C22 H15 N3 O4'
_chemical_formula_sum            'C22 H15 N3 O4'
_chemical_formula_weight         385.37
_chemical_name_systematic
;
2-Oxo-2-phenylethyl
3-nitroso-2-phenylimidazo[1,2-<i>a</i>]pyridine-8-carboxylate
;
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.566(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9256(14)
_cell_length_b                   14.8256(14)
_cell_length_c                   7.6787(6)
_cell_measurement_reflns_used    18578
_cell_measurement_temperature    296
_cell_measurement_theta_max      32.77
_cell_measurement_theta_min      1.88
_cell_volume                     1812.9(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2012)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2012)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020), PLATON (Spek, 2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), SHELXL (Sheldrick, 2015b),
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.915
_diffrn_reflns_theta_min         2.558
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9456
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(<i>X-RED32</i>; Stoe & Cie, 2012)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       rod
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.562
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3040
_reflns_number_total             6703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5632sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244039
_shelx_hkl_checksum              12112
_shelx_res_checksum              96071
_cod_database_fobs_code 2244039