Stereochemistry and Reactions of Presilphiperfolanol: A Branch Point Marker in Triquinane Sesquiterpene Biogenesis
Robert M. Coates; Zhanqi Ho; Michael Klobus; Scott R. Wilson; Journal of the American Chemical Society 118 (1996) 9249–9254; doi:10.1021/ja961582g

data_4117177
_publ_contact_author
;
Robert M. Coates
Department of Chemistry
University of Illinois
600 South Mathews Avenue, Box 40-5
Urbana, Illinois  61801
USA
;
_publ_contact_author_email       r-coates@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 333 4280'
_publ_section_title
;
 Stereochemistry and Reactions of Presilphiperfolanol: A Branch Point
 Marker in Triquinane Sesquiterpene Biogenesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9249
_journal_page_last               9254
_journal_paper_doi               10.1021/ja961582g
_journal_volume                  118
_journal_year                    1996
_chemical_formula_moiety         'C22 H29 N O4'
_chemical_formula_sum            'C22 H29 N O4'
_chemical_formula_weight         371.46
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
96-04-29,   text and data added, srw
;
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_cell_angle_gamma                90.00
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_cell_length_b                   8.211(2)
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_cell_measurement_temperature    198(2)
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_cell_measurement_theta_min      8.42
_cell_volume                     3954.7(16)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        'CAD4 (Enraf-Nonius) PROFILE (Coppens, 1972)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1971)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '3\w/3\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+52.5078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4414
_refine_ls_wR_factor_obs         0.3297
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_cod_data_source_file            ja961582g.cif
_cod_data_source_block           8a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' 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^)+(0.0862P)^2^+52.5078P] 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^)+(0.0862P)^2^+52.5078P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3954.7(17)
_cod_database_code               4117177