2α,5α,9α-Trihydroxy-10β,13α-diacetoxy-4β,20-epoxy-taxa-11-en, ein neues Taxan aus <i>Taxus chinensis</i>
Wiedenfeld, H.; Knoch, F.; Zhang, Z. P.; Acta Crystallographica Section C 51 (1995) 2184–2186; doi:10.1107/S010827019500429X

data_2004061
_publ_contact_author
;
Dr. Helmut Wiedenfeld, Pharmazeutisches Institut der Universit\"at,
An der Immenburg 4, D-53121 Bonn, Germany
;
_publ_section_title
;
 2\a,5\a,9\a-Trihydroxy-10\b,13\a-diacetoxy-4\b,20-epoxy-taxa-11-en,
 ein neues Taxan aus <i>Taxus chinensis</i>
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2184
_journal_page_last               2186
_journal_paper_doi               10.1107/S010827019500429X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;isolated from needles of Taxus chinensis; after CC-separation and
 purification
recrystallisation from n-hexane/ EtOH.
;
_chemical_formula_sum            'C24 H36 O8'
_chemical_formula_weight         452.53
_chemical_melting_point          490.1(10)
_chemical_name_systematic
;
2\a,5\a,9\a-Trihydroxy-10\b,13\a-diacetoxy-4b,20-epoxy-taxa-11-ene
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.77(2)
_cell_length_b                   20.42(3)
_cell_length_c                   13.17(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      11
_cell_volume                     2359(7)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PLUS 4.21/V'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'omega 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  .0493
_diffrn_reflns_av_sigmaI/netI    0.1305
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -011
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5096
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        kein
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .095
_exptl_absorpt_correction_type   'kein ?'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prisms
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .20
_refine_diff_density_max         .177
_refine_diff_density_min         -0.216
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -02.5(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .708
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.708
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_obs          .0393
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F~o~^2^)+(0.0388P)^2^] wo P=(F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0957
_refine_ls_wR_factor_obs         .0837
_reflns_number_observed          1206
_reflns_number_total             2944
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se1076.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 '216-218\%C' was changed to
'490.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(F~o~^2^)+(0.0388P)^2^] wo P=(F~o~^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^(F~o~^2^)+(0.0388P)^2^] wo P=(F~o~^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2360.(8)
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               2004061