Ethyl 3-(2'-deoxyuridin-5-yl)-3-hydroxy-2-iodopropanoate, a nucleoside analogue
Mazumdar, G.; De, M.; Mukhopadhyay, A.; Mazumdar, S. K.; Mazumder, N.; Das, A. K.; Knaus, Edward E.; Acta Crystallographica Section C 56 (2000) 494–495; doi:10.1107/S0108270100000998

data_2010792
_publ_section_title
;
 Ethyl 3-(2'-deoxyuridin-5-yl)-3-hydroxy-2-iodopropanoate, a nucleoside
 analogue
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              494
_journal_page_last               495
_journal_paper_doi               10.1107/S0108270100000998
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H19 I N2 O8'
_chemical_formula_sum            'C14 H19 I N2 O8'
_chemical_formula_weight         470.21
_chemical_name_systematic
;
Ethyl 3-(2'-deoxyuridin-5-yl)-3-hydroxy-2-iodopropanoate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.748(3)
_cell_length_b                   10.466(4)
_cell_length_c                   12.555(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      10.3
_cell_volume                     885.9(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_av_sigmaI/netI    .070
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3290
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  .690
_exptl_absorpt_correction_T_min  .607
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scan (North et al., 1968)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
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_exptl_crystal_size_max          .35
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_exptl_crystal_size_min          .20
_refine_diff_density_max         .335
_refine_diff_density_min         -.312
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.04(3)
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   .925
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_refine_ls_number_reflns         1585
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_refine_ls_restrained_S_obs      .933
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         .002
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0399P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .137
_refine_ls_wR_factor_obs         .071
_reflns_number_observed          1545
_reflns_number_total             1649
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1390.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0399P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0399P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010792
_cod_database_fobs_code          2010792