A 10-Deacetylbaccatin III Derivative: 11,12-Dihydro-7-triethylsilyl-10-deacetylbaccatin III
Chiaroni, A.; Riche, C.; Marder, R.; Dubois, J.; Guénard, D.; Guéritte-Voegelein, F.; Acta Crystallographica Section C 51 (1995) 2050–2053; doi:10.1107/S0108270195004616

data_2004058
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      C.N.R.S.
      91198 Gif-sur-Yvette CEDEX
      France
;
_publ_section_title
;
 A 10-Deacetylbaccatin III Derivative:
 11,12-Dihydro-7-triethylsilyl-10-deacetylbaccatin III
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2050
_journal_page_last               2053
_journal_paper_doi               10.1107/S0108270195004616
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C35 H52 O10 Si'
_chemical_formula_sum            'C35 H52 O10 Si'
_chemical_formula_weight         660.88
_chemical_name_systematic
;
11-12 dihydro, 7-triethylsilyl, 10-deacetylbaccatin III.
;
_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'
_atom_type_scat_source           International_Tables_Vol_IV_table_2.2B
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.517(6)
_cell_length_b                   15.512(9)
_cell_length_c                   25.925(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      12.0
_cell_volume                     3425(4)
_computing_data_collection
'Enraf-Nonius CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NONIUS (Riche, 1989)'
_computing_molecular_graphics    'R3M  (Riche,1983);  ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3862
_diffrn_reflns_theta_max         64.91
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424.00
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.96
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           userbloc
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3193
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) +  0.0006F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          3206
_reflns_number_total             3749
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1173.cif
_cod_data_source_block           marder
_cod_depositor_comments
;
 Marking atoms 'H29a', 'H29b', 'H29c' and 'H29d', 'H29e', 'H29f' as
 belonging to disorder groups '1' and '2' respectively with the
 occupancies of 0.5.

 Antanas Vaitkus,
 2017-01-17

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0006F^2^]' 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^(F) + 0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004058