4,7a-Bis(4-methoxyphenyl)-1,3,7-tris(4-methylphenyl)-2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-2,5,6-trione
Adams, Harry; Hawxwell, Samuel M.; Mustafa Saçmaci; Şevket Hakan Üngoren; Yunus Akçamur; Recep Şahi̇ngöz; Acta Crystallographica Section E 61 (2005) o3953–o3955; doi:10.1107/S1600536805035191

data_2207260
_publ_section_title
4,7a-Bis(4-methoxyphenyl)-1,3,7-tris(4-methylphenyl)-2,3,5,6,7,7a-hexahydro-1<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidine-2,5,6-trione
_journal_coeditor_code           HK6047
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3953
_journal_page_last               o3955
_journal_paper_doi               10.1107/S1600536805035191
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C41 H35 N3 O5'
_chemical_formula_moiety         'C41 H35 N3 O5'
_chemical_formula_sum            'C41 H35 N3 O5'
_chemical_formula_weight         649.72
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.999(2)
_cell_angle_beta                 99.985(2)
_cell_angle_gamma                90.504(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1797(12)
_cell_length_b                   12.5347(14)
_cell_length_c                   13.6855(16)
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.508
_cell_measurement_theta_min      4.670
_cell_volume                     1632.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'Bruker SMART 1000 CCD area-detector diffractometer'
_diffrn_measurement_method       '\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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18940
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0540P)^2^+0.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                4028
_reflns_number_total             7331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk6047.cif
_cod_data_source_block           2
_cod_database_code               2207260
_cod_database_fobs_code          2207260