2,2'-Anhydro-2'-<i>C</i>-methyl-1-(β-<i>D</i>-arabinofuranosyl)uracil (2,2'-anhydro-2'-<i>C</i>-methyluridine)
Jenkinson, Sarah F.; Jones, Nigel A.; Moussa, Adel; Stewart, Alistair J.; Heinz, Thomas; Fleet, George W. J.; Watkin, David J.; Acta Crystallographica, Section E 63 (2007) o2071–o2073; doi:10.1107/S1600536807014456

data_2213142
_publ_section_title
;
2,2'-Anhydro-2'-<i>C</i>-methyl-1-(\b-<i>D</i>-arabinofuranosyl)uracil
(2,2'-anhydro-2'-<i>C</i>-methyluridine)
;
_journal_coeditor_code           BQ2004
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o2071
_journal_page_last               o2073
_journal_paper_doi               10.1107/S1600536807014456
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H12 N2 O5'
_chemical_formula_moiety         'C10 H12 N2 O5'
_chemical_formula_sum            'C10 H12 N2 O5'
_chemical_formula_weight         240.22
_chemical_melting_point          .513E-305
_chemical_name_systematic
;
2,2'-Anhydro-2'-<i>C</i>-methyl-1-(\b-D-arabinofuranosyl)uracil
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 115.0716(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6134(3)
_cell_length_b                   7.4803(3)
_cell_length_c                   8.8106(3)
_cell_measurement_reflns_used    994
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     514.19(3)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3462
_diffrn_reflns_theta_full        26.606
_diffrn_reflns_theta_max         27.429
_diffrn_reflns_theta_min         5.142
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1242
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.000166
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.02P)^2^ + 0.15P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0650
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                1242
_reflns_number_total             1242
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            bq2004.cif
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2213142