Novel Carbocyle Enlargement in Aqueous Medium
Chao-Jun Li; Dong-Li Chen; Yue-Qi Lu; John X. Haberman; Joel T. Mague; Journal of the American Chemical Society 118 (1996) 4216–4217; doi:10.1021/ja960489p

data_4117144
_publ_contact_author
;
     C.-J. Li
     Department of Chemistry
     Tulane University
     New Orleans
     LA 70118
     USA
;
_publ_contact_author_fax         '(504) 865 5596'
_publ_contact_author_phone       '(504) 862 3574'
_publ_section_title
;
 Novel Carbocyle Enlargement in Aqueous Medium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4216
_journal_page_last               4217
_journal_paper_doi               10.1021/ja960489p
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source        'See Experimental'
_chemical_formula_structural     'C20 H32 O4'
_chemical_formula_sum            'C20 H32 O4'
_chemical_formula_weight         336.48
_chemical_name_systematic
; 
1\b-tert-butoxy-6-(E)-ethylidene-3a\a,4\a,5,6,7,8,9,9a-octahydro-9a\b-methyl
-7-oxo-4\b-cyclopentacyclooctenecarboxylic acid methyl ester
;
_space_group_IT_number           19
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_atom_type_scat_source           International_Tables_for_Xray_Crystallography
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_audit_update_record             ' ?'
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_cell_angle_beta                 90.000(6)
_cell_angle_gamma                90.000(7)
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_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
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_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       Block
_exptl_crystal_F_000             736
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;
?
;
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          1475
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_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            ja960489p.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1901.8(5)
_cod_database_code               4117144