1-(4,6-Diethoxypyrimidin-2-yl)-2-thioxo-2,3-dihydropyrido[2,3-<i>d</i>]pyrimidin-4(1<i>H</i>)-one
Xue, Si-Jia; Wang, Qing-Dong; Li, Jing-Zhi; Acta Crystallographica Section C 62 (2006) o666–o668; doi:10.1107/S0108270106041151

data_2015647
_publ_section_title
1-(4,6-Diethoxypyrimidin-2-yl)-2-thioxo-2,3-dihydropyrido[2,3-<i>d</i>]pyrimidin-4(1<i>H</i>)-one
_journal_coeditor_code           HJ3022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o666
_journal_page_last               o668
_journal_paper_doi               10.1107/S0108270106041151
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H15 N5 O3 S'
_chemical_formula_moiety         'C15 H15 N5 O3 S'
_chemical_formula_sum            'C15 H15 N5 O3 S'
_chemical_formula_weight         345.38
_chemical_melting_point          473
_chemical_name_common            n
_chemical_name_systematic
1-(4,6-diethoxypyrimidin-2-yl)-2-thioxo-2,3-dihydropyrido[2,3-<i>d</i>]pyrimidin-4(1<i>H</i>)-one
_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'
_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                 102.840(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0543(10)
_cell_length_b                   17.884(2)
_cell_length_c                   10.3365(12)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.28
_cell_volume                     1631.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '\f and \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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8352
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0122P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                1651
_reflns_number_total             2955
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hj3022.cif
_cod_data_source_block           V
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015647
_cod_database_fobs_code          2015647