Crystal structure and Hirshfeld surface analysis of phenyl(5,7,8a-triphenyl-1,2,3,7,8,8a-hexahydroimidazo[1,2-<i>a</i>]pyridin-6-yl)methanone with an unknown solvent
Naghiyev, Farid N.; Mammadova, Gunay Z.; Mamedov, Ibrahim G.; Huseynova, Afet T.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Acta Crystallographica Section E 76 (2020) 1365–1368; doi:10.1107/S2056989020009871

data_2243512
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 phenyl(5,7,8a-triphenyl-1,2,3,7,8,8a-hexahydroimidazo[1,2-<i>a</i>]pyridin-6-yl)methanone
 with an unknown solvent
;
_journal_coeditor_code           IS5547
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1365
_journal_page_last               1368
_journal_paper_doi               10.1107/S2056989020009871
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C32 H28 N2 O'
_chemical_formula_moiety         'C32 H28 N2 O'
_chemical_formula_sum            'C32 H28 N2 O'
_chemical_formula_weight         456.56
_chemical_name_systematic
Phenyl(5,7,8a-triphenyl-1,2,3,7,8,8a-hexahydroimidazo[1,2-<i>a</i>]pyridin-6-yl)methanone
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                77.9820(10)
_cell_angle_beta                 78.7110(10)
_cell_angle_gamma                75.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7807(9)
_cell_length_b                   11.9566(12)
_cell_length_c                   12.9121(13)
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.1865
_cell_measurement_theta_min      2.2060
_cell_volume                     1269.4(2)
_computing_cell_refinement
;
XSCANS (Bruker, 2007)
;
_computing_data_collection
;
XSCANS (Bruker, 2007)
;
_computing_data_reduction
;
SHELXTL (Sheldrick, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            16061
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.603
_diffrn_reflns_theta_min         1.784
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0474P)^2^+0.0165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                4328
_reflns_number_total             6472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5547sup1.cif
_cod_data_source_block           I
_cod_database_code               2243512
_cod_database_fobs_code          2243512
_shelx_hkl_checksum              9197
_shelx_res_checksum              55230
_shelx_fab_checksum              58101