<i>trans</i>-2,3,5,7,15-Pentaacetoxyjatropha-6(17),11-diene-9,14-dione, a Diterpene Oligoester
Kar, Tanusree; Bhattacharyya, Kinkini; Mazumdar, Sunil Kumar; Bocelli, Gabriele; Hohmann, Judit; Acta Crystallographica Section C 54 (1998) 1287–1289; doi:10.1107/S010827019800393X

data_2007579
_publ_section_title
;
 <i>trans</i>-2,3,5,7,15-Pentaacetoxyjatropha-6(17),11-diene-9,14-dione,
 a Diterpene Oligoester
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1287
_journal_page_last               1289
_journal_paper_doi               10.1107/S010827019800393X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C30 H40 O12'
_chemical_formula_sum            'C30 H40 O12'
_chemical_formula_weight         592.62
_chemical_melting_point          521.15
_chemical_name_common
'trans-2,3,5,7,15-pentaacetoxy jatroph 6(17),11-DIENE-9,14-DIONE'
_chemical_name_systematic
;E-(-)-(2R,3R,4R,5S,7R,13R,15R)-
 2,3,5,7,15-Pentaacetoxy-2,10,10,13-tetramethyl-
6-methylene-bicyclo[10.3.0]
 pentadec-11-en-9,14-dione
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                   16.031(2)
_cell_length_b                   17.942(3)
_cell_length_c                   11.250(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.9
_cell_measurement_theta_min      20.1
_cell_volume                     3235.8(11)
_computing_cell_refinement       'local program (Belletti et al, 1993)'
_computing_data_collection       'local program (Belletti et al, 1993)'
_computing_data_reduction        'local program (Belletti et al, 1993)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_publication_material
'SHELXL93. Geometric calculations: PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens AED four-circle diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3444
_diffrn_reflns_theta_max         69.90
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.218
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.258
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.169
_refine_ls_restrained_S_obs      1.264
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_obs          .0765
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1573P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2801
_refine_ls_wR_factor_obs         .2228
_reflns_number_observed          1935
_reflns_number_total             3444
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1208.cif
_cod_data_source_block           shelxl
_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 '248\%' was changed to '521.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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 '248\%' was changed to '521.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_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^(Fo^2^)+(0.1573P)^2^] where P=(Fo^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^(Fo^2^)+(0.1573P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007579