2,2'-Anhydro-1-(3',5'-di-<i>O</i>-acetyl-β-<small>D</small>-arabinofuranosyl)uracil, a cyclouridine nucleoside with a C4'-<i>endo</i> furanosyl conformation
Fu, Ying; He, Yin-Xia; Hou, Hong-Xia; Zhu, Wen-Bo; Li, Hu-Lin; Wu, Chao; Xian, Fang-Yan; Acta Crystallographica Section C 69 (2013) 282–284; doi:10.1107/S0108270113000395

data_2018818
_publ_section_title
;
 2,2'-Anhydro-1-(3',5'-di-<i>O</i>-acetyl-\b-<small>D</small>-arabinofuranosyl)uracil,
 a cyclouridine nucleoside with a C4'-<i>endo</i> furanosyl conformation
;
_journal_coeditor_code           FN3123
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              282
_journal_page_last               284
_journal_paper_doi               10.1107/S0108270113000395
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H14 N2 O7'
_chemical_formula_moiety         'C13 H14 N2 O7'
_chemical_formula_sum            'C13 H14 N2 O7'
_chemical_formula_weight         310.26
_chemical_melting_point_gt       461
_chemical_melting_point_lt       463
_chemical_name_common            3',5'-diacetyl-O^2^,2-cyclouridine
_chemical_name_systematic
;
2,2'-Anhydro-1-(2'-deoxy-3',5'-di-<i>O</i>-acety-\b-<i>D</i>-
arabinofuranosyl)uracil
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.609(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1032(3)
_cell_length_b                   10.0065(3)
_cell_length_c                   8.8704(4)
_cell_measurement_reflns_used    1211
_cell_measurement_temperature    294.42(10)
_cell_measurement_theta_max      28.3930
_cell_measurement_theta_min      3.0628
_cell_volume                     719.21(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294.42(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9742
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2985
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details 'Flack (1983), 933 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.2(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0345P)^2^+0.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2160
_reflns_number_total             2483
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fn3123.cif
_cod_data_source_block           I
_cod_database_code               2018818