Relative and Absolute Stereochemistry of the Didemnaketals, Metabolites of a Palauan Ascidian,Didemnumsp.
Salomon, Christine E.; Williams, David H.; Lobkovsky, Emil; Clardy, Jon C.; Faulkner, D. John; Organic Letters 4 (2002) 1699–; doi:10.1021/ol025904z

data_1507455
_publ_section_title
;
 Relative and Absolute Stereochemistry of the Didemnaketals, Metabolites
 of a Palauan Ascidian,Didemnumsp.
;
_journal_issue                   10
_journal_name_full               'Organic Letters'
_journal_page_first              1699
_journal_paper_doi               10.1021/ol025904z
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C22 H38 O7'
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   9.454(2)
_cell_length_c                   27.584(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
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_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  CIFTAB
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_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
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_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.6248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             2137
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol025904z_s1.cif
_cod_data_source_block           dhw
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measure' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.6248P] 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^)+(0.0745P)^2^+0.6248P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1507455