(<i>E</i>)-6-(Furan-2-ylmethylidene)-6,7,8,9-tetrahydropyrido[2,1-<i>b</i>]quinazoline-11-thione
Tojiboev, Akmal; Nasrullaev, Azizbek; Turgunov, Kambarali; Elmuradov, Burkhan; Tashkhodjaev, Bakhodir; IUCrData 5 (2020) –; doi:10.1107/S2414314620003569

data_1557612
_publ_section_title
;
 (<i>E</i>)-6-(Furan-2-ylmethylidene)-6,7,8,9-tetrahydropyrido[2,1-<i>b</i>]quinazoline-11-thione
;
_journal_coeditor_code           BH4051
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2414314620003569
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C17 H14 N2 O S'
_chemical_formula_moiety         'C17 H14 N2 O S'
_chemical_formula_sum            'C17 H14 N2 O S'
_chemical_formula_weight         294.36
_chemical_melting_point          443
_chemical_name_systematic
(<i>E</i>)-6-(Furan-2-ylmethylidene)-6,7,8,9-tetrahydropyrido[2,1-<i>b</i>]quinazoline-11-thione
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.01(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4340(19)
_cell_length_b                   17.134(4)
_cell_length_c                   8.8260(18)
_cell_measurement_reflns_used    1371
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.5509
_cell_measurement_theta_min      5.1583
_cell_volume                     1378.0(6)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2724
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.682
_diffrn_reflns_theta_min         5.163
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 451 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                1717
_reflns_number_total             1969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4051sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1557612
_cod_database_fobs_code          1557612
_shelx_estimated_absorpt_t_min   0.423
_shelx_estimated_absorpt_t_max   0.681
_shelx_hkl_checksum              77740
_shelx_res_checksum              8859