(2'<i>S</i>,3'<i>S</i>,4'<i>R</i>)-5'-<i>O</i>-Benzoyl-3'-deoxy-3'β-diethylphosphono-2'-<i>O</i>-<i>tert</i>-butyldimethylsilyluridine
McEldoon, W. L.; Swenson, D. C.; Wiemer, D. F.; Acta Crystallographica Section C 52 (1996) 1552–1554; doi:10.1107/S0108270195014831

data_2005058
_publ_section_title
(2'<i>S</i>,3'<i>S</i>,4'<i>R</i>)-5'-<i>O</i>-Benzoyl-3'-deoxy-3'\b-diethylphosphono-2'-<i>O</i>-<i>tert</i>-butyldimethylsilyluridine
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1552
_journal_page_last               1554
_journal_paper_doi               10.1107/S0108270195014831
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C26 H39 N2 O9 P Si'
_chemical_formula_weight         582.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.695(4)
_cell_length_b                   25.34(1)
_cell_length_c                   9.128(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      15
_cell_measurement_theta_min      11
_cell_volume                     3167.7(19)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'Direct methods (MULTAN; Main et al., 1980)'
_diffrn_ambient_temperature      291
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4791
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_time  480
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.24
_refine_diff_density_min         0.08
_refine_ls_abs_structure_details '2'S,3'S,4'R (known in advance)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment
;H3 refined, all other H atoms positioned using a riding model with
U(H) = 1.1U bonded atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.041
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2239
_reflns_number_total             4042
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            sx1005.cif
_cod_data_source_block           WIE51
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

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 (28
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 (61
time).

'_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 (5
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3167(3)
_cod_original_formula_sum        'C26 H39 N2 O9 P1 Si1'
_cod_database_code               2005058