A 1'-C-branched uracil nucleoside
Kentaro Yamaguchi; Yoshiharu Ito; Kazuhiro Haraguchi; Hiromichi Tanaka; Tadashi Miyasaka; Acta Crystallographica Section C 50 (1994) 1472–1474; doi:10.1107/S0108270194001022

data_2010013
_publ_contact_author
;
     Dr. Kentaro Yamaguchi
     School of Pharmaceutical Sciences
     Showa University
     1-5-8 Hatanodai, Shinagawa-ku
     Tokyo 142, Japan
;
_publ_section_title
;
 A 1'-C-branched uracil nucleoside
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1472
_journal_page_last               1474
_journal_paper_doi               10.1107/S0108270194001022
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H24 N2 O8'
_chemical_formula_sum            'C26 H24 N2 O8'
_chemical_formula_weight         492.48
_chemical_name_systematic
;
1-(1'-allyl-3',5'-di-O-benzoyl-\b-D-arabinofuranosyl)uracil
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.6180(10)
_cell_length_b                   21.9540(10)
_cell_length_c                   10.6110(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      28.0
_cell_volume                     2473.5(3)
_computing_cell_refinement       'RCRYSTAN (Rigaku Corporation, 1985b)'
_computing_data_collection       'AFD (Rigaku Corporation, 1985a)'
_computing_data_reduction        'FASE (Yamaguchi, 1993)'
_computing_molecular_graphics    'ACV (Stardent Computer Inc., 1990)'
_computing_publication_material  'XPACK (Yamaguchi, 1987)'
_computing_structure_refinement  'RCRYSTAN (Rigaku Corporation, 1985b)'
_computing_structure_solution    'SAPI85 (Yao et al., 1985)'
_diffrn_measurement_device       'RIGAKU AFC-5'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2691
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     421
_refine_ls_number_reflns         2329
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2329
_reflns_number_total             2623
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            as1095.cif
_cod_data_source_block           9307ITO
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.005F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2473.6(2)
_cod_database_code               2010013