6,8-Dimethyl-4-phenyl-2-tosylpyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]pyrimidine-7,9-dione
K. Chinnakali; M. Jayagopi; D. Sudha; R. Raghunathan; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o4364–o4364; doi:10.1107/S1600536807050805

data_2216025
_publ_section_title
6,8-Dimethyl-4-phenyl-2-tosylpyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]pyrimidine-7,9-dione
_journal_coeditor_code           IS2222
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4364
_journal_page_last               o4364
_journal_paper_doi               10.1107/S1600536807050805
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H25 N3 O5 S'
_chemical_formula_moiety         'C24 H25 N3 O5 S'
_chemical_formula_sum            'C24 H25 N3 O5 S'
_chemical_formula_weight         467.53
_chemical_name_systematic
;
6,8-Dimethyl-4-phenyl-2-tosylpyrrolo[3,4-<i>c</i>]pyrano[6,5-<i>b</i>]
pyrimidine-7,9-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2810(2)
_cell_length_b                   8.40630(10)
_cell_length_c                   16.0030(2)
_cell_measurement_reflns_used    8951
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      34.90
_cell_measurement_theta_min      2.51
_cell_volume                     2186.36(5)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material
;
SHELXTL (Sheldrick, 1998) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_diffrn_measurement_method       \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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40900
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         1.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         9583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.5404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                7316
_reflns_number_total             9583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2222.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216025
_cod_database_fobs_code          2216025