7-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
Bazgir, Ayoob; Faraji, Fereshteh; Acta Crystallographica Section E 64 (2008) o1666–; doi:10.1107/S160053680802401X

data_2219358
_publ_section_title
7-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
_journal_coeditor_code           HK2501
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1666
_journal_paper_doi               10.1107/S160053680802401X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H22 N4 O3 S'
_chemical_formula_moiety         'C22 H22 N4 O3 S'
_chemical_formula_sum            'C22 H22 N4 O3 S'
_chemical_formula_weight         422.51
_chemical_name_systematic
;
7-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3-dimethyl-5,6-dihydropyrimido[4,5-\
<i>d</i>]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.638(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9216(9)
_cell_length_b                   8.8528(5)
_cell_length_c                   20.7263(15)
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.1
_cell_volume                     2003.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23191
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.6815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                4510
_reflns_number_total             5394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2501.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219358
_cod_database_fobs_code          2219358