(2<i>S</i>)-2-[1-(2,4-Difluoro-5-iodophenyl)-2-deoxy-β-<small>D</small>-ribofuranos-5-yloxy]-8-methyl-4<i>H</i>-1,3,2-benzodioxaphosphole 2-oxide
Ohkura, Kazue; Sun, Wei-Yan; Seki, Koh-ichi; Knaus, Edward E.; Wiebe, Leonard I.; Acta Crystallographica Section C 60 (2004) o789–o791; doi:10.1107/S0108270104021602

data_2014569
_publ_section_title
;(2<i>S</i>)-2-[1-(2,4-Difluoro-5-iodophenyl)-2-deoxy-\b-<small>D</small>-ribofuranos-5-yloxy]-8-methyl-4<i>H</i>-1,3,2-benzodioxaphosphole
 2-oxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o789
_journal_page_last               o791
_journal_paper_doi               10.1107/S0108270104021602
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H18 F2 I O6 P'
_chemical_formula_moiety         'C19 H18 F2 I O6 P'
_chemical_formula_sum            'C19 H18 F2 I O6 P'
_chemical_formula_weight         538.22
_chemical_name_common
;
cyclo-(3-Methylsaligenyl)-5-O-[1-(2,4-difluoro-5-iodophenyl)-2
-deoxy-\b-D-ribofuranosyl]-(S)-phosphate
;
_chemical_name_systematic
;
(2S)-2-[1-(2,4-Difluoro-5-iodophenyl)-2-deoxy-\b-D-ribofuranos-5-yl]-8-
methyl-4H-1,3,2-benzodioxaphosphole 2-oxide
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 109.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.552(5)
_cell_length_b                   4.610(2)
_cell_length_c                   15.989(5)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1008.8(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9720
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             532.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.12
_refine_diff_density_min         -2.03
_refine_ls_abs_structure_details 'Flack (1983), with 1493 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       61(6)
_refine_ls_extinction_method     'Larson (1970), eq. 22'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4063
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 0.6\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                3621
_reflns_number_total             4063
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sx1133.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1008.9(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014569
_cod_database_fobs_code          2014569