5-Methyl-2'-deoxy-4'-thio-α-uridine (<i>R</i>)-<i>S</i>-oxide
Sun, Ming; Macculloch, Alasdair C.; Hamor, Thomas A.; Walker, Richard T.; Acta Crystallographica Section C 56 (2000) 1492–1493; doi:10.1107/S0108270100012798

data_2011611
_publ_section_title
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 5-Methyl-2'-deoxy-4'-thio-\a-uridine (<i>R</i>)-<i>S</i>-oxide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1492
_journal_page_last               1493
_journal_paper_doi               10.1107/S0108270100012798
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H14 N2 O5 S'
_chemical_formula_sum            'C10 H14 N2 O5 S'
_chemical_formula_weight         274.29
_chemical_name_systematic        4'-Thio-\a-thymidine(R)-S-oxide
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.018(8)
_cell_length_b                   20.134(13)
_cell_length_c                   7.389(8)
_cell_measurement_reflns_used    '6670 (post-refined using complete data set)'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      3.42
_cell_volume                     1192.8(19)
_computing_cell_refinement       'R-Axis II software'
_computing_data_collection       'R-Axis II software (Rigaku, 1994)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku R-Axis II area detector'
_diffrn_measurement_method       'image-plate scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0212
_diffrn_reflns_av_sigmaI/netI    .0140
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6670
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    .288
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .25
_refine_diff_density_max         .274
_refine_diff_density_min         -.150
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          .0302
_refine_ls_R_factor_gt           .0299
_refine_ls_shift/su_max          -.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.4010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .0821
_refine_ls_wR_factor_ref         .0822
_reflns_number_gt                1941
_reflns_number_total             1946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1102.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2011611
_cod_database_fobs_code          2011611