Ethyl 2-methyl-6-(propan-2-ylamino)-4-sulfanylidene-3<i>H</i>,11<i>H</i>-pyrimido[1,6-<i>c</i>]quinazoline-1-carboxylate
Li, Hong-Xia; Song, Yu-Su; Qu, Yong-nian; Lu, Jiang-Bing; Wang, Hong-Mei; Acta Crystallographica Section E 68 (2012) o1821–; doi:10.1107/S1600536812019952

data_2235011
_publ_section_title
;
 Ethyl
 2-methyl-6-(propan-2-ylamino)-4-sulfanylidene-3<i>H</i>,11<i>H</i>-pyrimido[1,6-<i>c</i>]quinazoline-1-carboxylate
;
_journal_coeditor_code           HB6711
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1821
_journal_paper_doi               10.1107/S1600536812019952
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H22 N4 O2 S'
_chemical_formula_moiety         'C18 H22 N4 O2 S'
_chemical_formula_sum            'C18 H22 N4 O2 S'
_chemical_formula_weight         358.46
_chemical_name_systematic
;
Ethyl 2-methyl-6-(propan-2-ylamino)-4-sulfanylidene-3<i>H</i>,11<i>H</i>-
pyrimido[1,6-<i>c</i>]quinazoline-1-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4128(3)
_cell_length_b                   10.5636(5)
_cell_length_c                   19.2052(6)
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.21
_cell_volume                     1865.46(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12093
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.269
_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     236
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+0.1069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                3014
_reflns_number_total             3857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6711.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235011
_cod_database_fobs_code          2235011