(<i>E</i>)-1-(2'-Deoxy-β-<small>D</small>-ribofuranosyl)-2,4-difluoro-5-(2-iodovinyl)benzene
Mark, Brian L.; Parrish, Jonathan C.; Wang, Zhi-Xian; Wiebe, Leonard I.; Knaus, Edward E.; James, Michael N. G.; Acta Crystallographica Section C 57 (2001) 758–760; doi:10.1107/S0108270101005029

data_2012017
_publ_section_title
(<i>E</i>)-1-(2'-Deoxy-\b-<small>D</small>-ribofuranosyl)-2,4-difluoro-5-(2-iodovinyl)benzene
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              758
_journal_page_last               760
_journal_paper_doi               10.1107/S0108270101005029
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C13 H13 F2 I O3'
_chemical_formula_sum            'C13 H13 F2 I O3'
_chemical_formula_weight         382.13
_chemical_melting_point          359.0(10)
_chemical_name_systematic
;
2,4-Difluoro-(E)-5-(2-iodovinyl)-1-(2'-deoxy-\b-D-ribofuranosyl)benzene
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5141(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2884(8)
_cell_length_b                   6.7527(6)
_cell_length_c                   10.6582(9)
_cell_measurement_reflns_used    4139
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.92
_cell_volume                     664.19(10)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1998)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0250
_diffrn_reflns_av_sigmaI/netI    .0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4141
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997a)'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .04
_refine_diff_density_max         .970
_refine_diff_density_min         -.307
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   -.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2464
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          .0394
_refine_ls_R_factor_gt           .0372
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0953
_reflns_number_gt                2334
_reflns_number_total             2464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1180.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:

'_chemical_melting_point' value '358-360' was changed to '359.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '358-360' was changed to '359.0(10)'
- the average value was taken and precision was
estimated.

'_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012017