1-[(4a<i>S</i>,5<i>R</i>,7<i>R</i>,7a<i>S</i>)-7-Hydroxymethyl-3,4,4a,5,7,7a-hexahydro-2<i>H</i>-furo[3,4-<i>b</i>][1,4]thiazin-5-yl]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
Sun, Jing-Bo; Yang, Hua; Wu, Jin-Chang; Acta Crystallographica Section E 63 (2007) o978–o979; doi:10.1107/S1600536807003170

data_2212145
_publ_section_title
1-[(4a<i>S</i>,5<i>R</i>,7<i>R</i>,7a<i>S</i>)-7-Hydroxymethyl-3,4,4a,5,7,7a-hexahydro-2<i>H</i>-furo[3,4-<i>b</i>][1,4]thiazin-5-yl]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
_journal_coeditor_code           DN2116
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o978
_journal_page_last               o979
_journal_paper_doi               10.1107/S1600536807003170
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H15 N3 O6 S'
_chemical_formula_moiety         'C11 H15 N3 O6 S'
_chemical_formula_sum            'C11 H15 N3 O6 S'
_chemical_formula_weight         317.32
_chemical_melting_point          556
_chemical_name_common
;
1-(2',3'-dideoxy-4-H-2,3,5,6-tetradydro-1,4-thiazine-1,1
-dioxides-/b-D-ribo-furanosyl)uracil
;
_chemical_name_systematic
;
1-[(4aS,5R,7R,7aS)-7-Hydroxymethyl-3,4,4a,5,7,7a-hexahydro-2H-
furo[3,4-b][1,4]thiazin-5-yl]pyrimidine-2,4(1H,3H)-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.365(4)
_cell_length_b                   7.130(5)
_cell_length_c                   17.272(14)
_cell_measurement_reflns_used    5308
_cell_measurement_temperature    285(2)
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      6.18
_cell_volume                     660.7(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      285(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6286
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack (1983); Bernardinelli & Flack (1985)'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                2342
_reflns_number_total             2893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2116.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2212145
_cod_database_fobs_code          2212145