Crystal structure and Hirshfeld surface analysis of 2-amino-4-(4-methoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
Asadov, Khammed A.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Huseynova, Afet T.; Akobirshoeva, Anzurat A.; Huseynov, Elnur Z.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S205698902200175X

data_2244040
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2-amino-4-(4-methoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
;
_journal_coeditor_code           VM2260
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902200175X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C19 H17 N3 O2'
_chemical_formula_moiety         'C19 H17 N3 O2'
_chemical_formula_sum            'C19 H17 N3 O2'
_chemical_formula_weight         319.36
_chemical_name_systematic
2-Amino-4-(4-methoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.910(3)
_cell_length_b                   6.3200(13)
_cell_length_c                   21.170(4)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.4
_cell_volume                     1656.3(7)
_computing_cell_refinement
;
<i>iMosflm</i> (Battye <i>et al.</i>,  2011)
;
_computing_data_collection
;
<i>Marccd</i> (Doyle, 2011)
;
_computing_data_reduction
;
<i>iMosflm</i> (Battye <i>et al.</i>,  2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26143
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         31.047
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Scala;Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.269
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0538
_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^)+(0.059P)^2^+1.3785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                3125
_reflns_number_total             3603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2260sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244040
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              59409
_shelx_res_checksum              31165
_shelxl_version_number           .2013
_cod_database_fobs_code 2244040