[(2<i>R</i>,3<i>S</i>,5<i>R</i>)-3-Acetoxy-5-(5-formyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,3,4,5-tetrahydrofuran-2-yl]methyl acetate
Jia, Xue-Fei; Liu, Nan; Fang, Liang-Liang; Zhang, Xin-Ying; Acta Crystallographica Section E 67 (2011) o2951–o2952; doi:10.1107/S1600536811041304

data_2232464
_publ_section_title
;
 [(2<i>R</i>,3<i>S</i>,5<i>R</i>)-3-Acetoxy-5-(5-formyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,3,4,5-tetrahydrofuran-2-yl]methyl
 acetate
;
_journal_coeditor_code           SU2320
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2951
_journal_page_last               o2952
_journal_paper_doi               10.1107/S1600536811041304
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H16 N2 O8'
_chemical_formula_moiety         'C14 H16 N2 O8'
_chemical_formula_sum            'C14 H16 N2 O8'
_chemical_formula_weight         340.29
_chemical_name_systematic
;
[(2<i>R</i>,3<i>S</i>,5<i>R</i>)-3-Acetoxy-5-(5-formyl-2,4-dioxo-1,2,3,4-
tetrahydropyrimidin-1-yl)-2,3,4,5-tetrahydrofuran-2-yl]methyl acetate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5268(18)
_cell_length_b                   29.977(4)
_cell_length_c                   6.6207(8)
_cell_measurement_reflns_used    2422
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.42
_cell_volume                     3081.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            23677
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack (1983), 2320 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.6(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0461P)^2^+0.0767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                3519
_reflns_number_total             5719
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2320.cif
_cod_data_source_block           I
_cod_original_cell_volume        3081.6(6)
_cod_database_code               2232464
_cod_database_fobs_code          2232464