(9<i>E</i>)-9-Benzylidene-3-methyl-2-methylsulfanyl-5-phenyl-5,6,7,8,9,10-hexahydropyrimido[4,5-<i>b</i>]quinolin-4(3<i>H</i>)-one: polarized molecules within hydrogen-bonded bilayers
Becerra, Diana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 66 (2010) o389–o391; doi:10.1107/S0108270110023139

data_2017764
_publ_section_title
;
 (9<i>E</i>)-9-Benzylidene-3-methyl-2-methylsulfanyl-5-phenyl-5,6,7,8,9,10-hexahydropyrimido[4,5-<i>b</i>]quinolin-4(3<i>H</i>)-one:
 polarized molecules within hydrogen-bonded bilayers
;
_journal_coeditor_code           SK3376
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o389
_journal_page_last               o391
_journal_paper_doi               10.1107/S0108270110023139
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H25 N3 O S'
_chemical_formula_moiety         'C26 H25 N3 O S'
_chemical_formula_sum            'C26 H25 N3 O S'
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_chemical_name_systematic
;
(9E)-9-benzylidene-3-methyl-2-(methylthio)-5-phenyl-
5,6,7,8,9,10-hexahydropyrimido[4,5-<i>b</i>]quinolin- 4(3<i>H</i>)-one
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 85.13(4)
_cell_angle_gamma                76.43(3)
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_cell_length_b                   10.777(3)
_cell_length_c                   12.745(4)
_cell_measurement_reflns_used    4908
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.85
_cell_volume                     1071.1(6)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_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 area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.942
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_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0261P)^2^+1.0550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1035
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_reflns_number_total             3983
_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2017764