Structure of a 4'-<i>C</i>-branched 2',3'-didehydro-2',3'-dideoxyuridine
Yamaguchi, K.; Haraguchi, K.; Tanaka, H.; Itoh, Y.; Miyasaka, T.; Acta Crystallographica Section C 48 (1992) 2277–2278; doi:10.1107/S0108270192009077

data_2000418
_publ_contact_author
;
     Dr. Kentaro Yamaguchi
     School of Pharmaceutical Sciences
     Showa University
     1-5-8 Hatanodai, Shinagawa-ku
     Tokyo 142, Japan
;
_publ_section_title
;
 Structure of a 4'-<i>C</i>-branched
 2',3'-didehydro-2',3'-dideoxyuridine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2277
_journal_page_last               2278
_journal_paper_doi               10.1107/S0108270192009077
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C12 H11 N3 O5'
_chemical_formula_structural     'C12 H11 N3 O5'
_chemical_formula_sum            'C12 H11 N3 O5'
_chemical_formula_weight         277.24
_chemical_name_systematic
;
5'-O-acetyl-4'-cyano-2',3'-didehydro-2',3'-dideoxyuridine
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'International Tables Vol.IV'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.71(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.8700(10)
_cell_length_b                   5.4110(10)
_cell_length_c                   8.1500(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      29.0
_cell_volume                     652.51(15)
_diffrn_measurement_device       'RIGAKU AFC-5'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1196
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.315
_refine_ls_goodness_of_fit_obs   3.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     225
_refine_ls_number_reflns         1056
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.164
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.065F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1056
_reflns_number_total             1165
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            as1021.cif
_cod_data_source_block           as1021
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(F)+0.065F^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)+0.065F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        652.50(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000418