(5<i>RS</i>)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[<i>g</i>]pyrimido[4,5-<i>b</i>]quinoline-4,6,11(3<i>H</i>,5<i>H</i>,12<i>H</i>)-trione, with <i>Z</i>' = 3, forms a three-dimensional hydrogen-bonded framework containing five types of hydrogen bond
Castillo, Yelder A.; Zapata, Luis F.; Trilleras, Jorge; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 70 (2014) 50–54; doi:10.1107/S2053229613032956

data_2019416
_publ_section_title
;
 (5<i>RS</i>)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[<i>g</i>]pyrimido[4,5-<i>b</i>]quinoline-4,6,11(3<i>H</i>,5<i>H</i>,12<i>H</i>)-trione,
 with <i>Z</i>' = 3, forms a three-dimensional hydrogen-bonded framework
 containing five types of hydrogen bond
;
_journal_coeditor_code           YF3052
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              50
_journal_page_last               54
_journal_paper_doi               10.1107/S2053229613032956
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C23 H17 N3 O4 S'
_chemical_formula_moiety         'C23 H17 N3 O4 S'
_chemical_formula_sum            'C23 H17 N3 O4 S'
_chemical_formula_weight         431.47
_chemical_name_systematic
(5<i>RS</i>)-5-(4-Methoxyphenyl)-2-(methylsulfanyl)benzo[<i>g</i>]pyrimido[4,5-<i>b</i>]quinoline-4,6,11(3<i>H</i>,5<i>H</i>,12<i>H</i>)-trione
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.33(3)
_cell_angle_beta                 79.56(2)
_cell_angle_gamma                74.33(3)
_cell_formula_units_Z            6
_cell_length_a                   11.020(3)
_cell_length_b                   12.138(5)
_cell_length_c                   23.139(5)
_cell_measurement_reflns_used    13434
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.54
_cell_volume                     2929.0(16)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82441
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         13434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+3.7271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                7678
_reflns_number_total             13434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3052sup1.cf
_cod_data_source_block           I
_cod_database_code               2019416
_cod_database_fobs_code          2019416