Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one
Tojiboev, Akmal; Zhurakulov, Sherzod; Vinogradova, Valentina; Englert, Ulli; Wang, Ruimin; Acta Crystallographica Section E 77 (2021) 47–51; doi:10.1107/S2056989020016059

data_2243705
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and energy framework study
 of
 6-formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one
;
_journal_coeditor_code           WM5590
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              47
_journal_page_last               51
_journal_paper_doi               10.1107/S2056989020016059
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C13 H12 N2 O2'
_chemical_formula_moiety         'C13 H12 N2 O2'
_chemical_formula_sum            'C13 H12 N2 O2'
_chemical_formula_weight         228.25
_chemical_name_systematic
;
6-Formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.284(2)
_cell_length_b                   8.006(2)
_cell_length_c                   31.637(6)
_cell_measurement_reflns_used    17372
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.90
_cell_measurement_theta_min      5.59
_cell_volume                     2098.2(8)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2017)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2017)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2017)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Stoe Stadivari goniometer, Dectris Pilatus 200K area detector'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_unetI/netI     0.0082
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15842
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.766
_diffrn_reflns_theta_min         5.594
_diffrn_source                   'XENOCS microsource'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>LANA</i>; Koziskova <i>et al.</i>, 2016)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.244
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.1201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                3409
_reflns_number_total             3629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5590sup1.cif
_cod_data_source_block           I
_cod_database_code               2243705
_cod_database_fobs_code          2243705
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.945
_shelx_hkl_checksum              36347
_shelx_res_checksum              4948