8,8-Dimethyl-5-(4-methylphenyl)-8,9-dihydropyrimido[4,5-<i>b</i>]quinoline-2,4,6(1<i>H</i>,3<i>H</i>,7<i>H</i>)-trione <i>N</i>,<i>N</i>-dimethylformamide solvate
Wang, Jing; Ni, Sai-Nan; Shi, Daqing; Acta Crystallographica Section E 64 (2008) o606–; doi:10.1107/S1600536808002924

data_2217742
_publ_section_title
;8,8-Dimethyl-5-(4-methylphenyl)-8,9-dihydropyrimido[4,5-<i>b</i>]quinoline-2,4,6(1<i>H</i>,3<i>H</i>,7<i>H</i>)-trione
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_coeditor_code           CS2057
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o606
_journal_paper_doi               10.1107/S1600536808002924
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H19 N3 O3, C3 H7 N O'
_chemical_formula_moiety         'C20 H19 N3 O3, C3 H7 N O'
_chemical_formula_sum            'C23 H26 N4 O4'
_chemical_formula_weight         422.48
_chemical_name_systematic
;
8,8-Dimethyl-5-(4-methylphenyl)-8,9-dihydropyrimido[4,5-b]quinoline-
2,4,6(1H,3H,7H)-trione N,N-dimethylformamide solvate
;
_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                95.898(3)
_cell_angle_beta                 93.115(3)
_cell_angle_gamma                94.719(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8252(16)
_cell_length_b                   10.289(2)
_cell_length_c                   12.316(2)
_cell_measurement_reflns_used    2318
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.46
_cell_volume                     1106.4(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w'
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6083
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4285
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.2466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                2833
_reflns_number_total             4285
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2057.cif
_cod_data_source_block           I
_cod_original_cell_volume        1106.4(4)
_cod_database_code               2217742
_cod_database_fobs_code          2217742