Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methyl-phen-yl)-1,3,4,6-tetra-hydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbo-nitrile.
Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Dobrokhotova, Ekaterina V.; Bhattarai, Ajaya; Khalilov, Ali N.; Mamedov, İbrahim G; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 378–382; doi:10.1107/S2056989024002500

data_2023064
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 6-imino-8-(4-methyl-phen-yl)-1,3,4,6-tetra-hydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbo-nitrile.
;
_journal_coeditor_code           NX2006
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              378
_journal_page_last               382
_journal_paper_doi               10.1107/S2056989024002500
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C17 H15 N5'
_chemical_formula_moiety         'C17 H15 N5'
_chemical_formula_sum            'C17 H15 N5'
_chemical_formula_weight         289.34
_chemical_name_systematic
6-Imino-8-(4-methylphenyl)-1,3,4,6-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbonitrile
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 92.435(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2459(4)
_cell_length_b                   14.1480(9)
_cell_length_c                   16.2111(11)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.6
_cell_volume                     1431.23(16)
_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
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74500
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16784
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.024
_diffrn_reflns_theta_min         2.636
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Scala; Evans, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0455P)^2^+0.6432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                3119
_reflns_number_total             3956
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx2006.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023064.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2023064
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.999
_shelx_hkl_checksum              66617
_shelx_res_checksum              42651