A one-step fusion of 1,3-thiazine and pyrimidine cycles.
Ryabukhin, Sergey V.; Plaskon, Andrey S.; Ostapchuk, Eugeniy N.; Volochnyuk, Dmitriy M.; Shishkin, Oleg V.; Shivanyuk, Alexander N.; Tolmachev, Andrey A.; Organic letters 9 (2007) 4215–4218; doi:10.1021/ol701782v

data_1505548
_publ_section_title
;
 A one-step fusion of 1,3-thiazine and pyrimidine cycles.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              4215
_journal_page_last               4218
_journal_paper_doi               10.1021/ol701782v
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C26 H23 N3 O3 S'
_chemical_formula_weight         457.53
_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                 99.179(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.405(6)
_cell_length_b                   8.826(2)
_cell_length_c                   16.6428(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2378.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20298
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9057
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         6605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0573
_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^)+(0.1077P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                3630
_reflns_number_total             6605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol701782v-file001.cif
_cod_data_source_block           tolm22
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1505548