3'-<i>O</i>-Acetyl-2'-deoxyuridine
Doboszewski, Bogdan; Nazarenko, Alexander Y.; Nemykin, Victor N.; Acta Crystallographica Section E 67 (2011) o3–o4; doi:10.1107/S160053681004938X

data_2228925
_publ_section_title
;
 3'-<i>O</i>-Acetyl-2'-deoxyuridine
;
_journal_coeditor_code           ZL2331
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3
_journal_page_last               o4
_journal_paper_doi               10.1107/S160053681004938X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H14 N2 O6'
_chemical_formula_moiety         'C11 H14 N2 O6'
_chemical_formula_sum            'C11 H14 N2 O6'
_chemical_formula_weight         270.24
_chemical_melting_point          461
_chemical_name_common            3'-O-Acetyl-2'-deoxyuridine
_chemical_name_systematic
;
(2<i>R</i>,3<i>S</i>,5<i>R</i>)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-
2-(hydroxymethyl)tetrahydrofuran-3-yl acetate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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
_cell_angle_beta                 111.307(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.8919(4)
_cell_length_b                   6.86760(10)
_cell_length_c                   17.2789(12)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      6.8
_cell_volume                     2530.8(2)
_computing_cell_refinement       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection       '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction        '<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and
<i>Mercury</i> (Macrae  <i>et al.</i>, 2008)
;
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11957
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         6.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 11957
_diffrn_standards_interval_time  12
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.238
_refine_ls_abs_structure_details 'Flack (1983), 1927 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0552P)^2^+0.1596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                2609
_reflns_number_total             4372
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2331.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2228925
_cod_database_fobs_code          2228925