Crystal structure and Hirshfeld surface analysis of 5,7-diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile methanol monosolvate
Naghiyev, Farid N.; Mammadova, Gunay Z.; Khalilov, Ali N.; Atioğlu, Zeliha; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.; Acta Crystallographica Section E 77 (2021) 600–604; doi:10.1107/S2056989021004655

data_2243826
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 5,7-diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile
 methanol monosolvate
;
_journal_coeditor_code           VM2248
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              600
_journal_page_last               604
_journal_paper_doi               10.1107/S2056989021004655
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C22 H17 N5, C H4 O'
_chemical_formula_moiety         'C22 H17 N5, C H4 O'
_chemical_formula_sum            'C23 H21 N5 O'
_chemical_formula_weight         383.45
_chemical_name_systematic
'5,7-Diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile methanol monosolvate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.757(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5517(10)
_cell_length_b                   18.781(2)
_cell_length_c                   13.1925(14)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.10
_cell_volume                     2088.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33652
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0553P)^2^+0.5899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3656
_reflns_number_total             4239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vm2248sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243826
_cod_database_fobs_code          2243826
_shelx_hkl_checksum              48724
_shelx_res_checksum              75939