Crystal studies of musk compounds. V. Structure of 1-(1,2,6,7,8,8a-hexahydro-3,6,6,8a-tetramethylacenaphthylen-4-yl)ethan-1-one
De Ridder, Dirk J.A.; Goubitz, Kees; Schenk, Henk; Acta Crystallographica Section C 50 (1994) 265–267; doi:10.1107/S0108270193006821

data_2009497
_publ_contact_author
;
     Dr. Dirk J.A. De Ridder
     University of Bern
     Laboratory for chemical and mineralogical Crystallography
     Freiestrasse 3
     CH-3012 Bern
     Switzerland
;
_publ_section_title
;
 Crystal studies of musk compounds. V. Structure of
 1-(1,2,6,7,8,8a-hexahydro-3,6,6,8a-tetramethylacenaphthylen-4-yl)ethan-1-one
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              265
_journal_page_last               267
_journal_paper_doi               10.1107/S0108270193006821
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H24 O'
_chemical_formula_sum            'C18 H24 O'
_chemical_formula_weight         256.39
_chemical_name_systematic
1-(1,2,6,7,8,8a-hexahydro-3,6,6,8a-tetramethylacenaphthylen-4-yl)ethan-1-one
_space_group_IT_number           14
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_cell_length_b                   10.3686(8)
_cell_length_c                   13.887(2)
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_cell_measurement_theta_max      44.5
_cell_measurement_theta_min      40
_cell_volume                     1535.0(3)
_computing_cell_refinement       'CELCON program comparable to Xtal LATCON'
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_computing_data_reduction
;Xtal SORTRF (Hall, Spadaccini & Stewart, 1990) and ADDREF (Davenport &
Hall, 1990)
;
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material
'BONDLA (Dreissig, Doherty, Stewart & Hall, 1990) and CIFIO (Hall, 1990)'
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_diffrn_measurement_device       'ENRAF NONIUS CAD4'
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_diffrn_reflns_reduction_process perpendicular_monochr_Lp
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   'empirical: DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'block-shaped crystals'
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'H atoms refined, restrained at 1.09 \%A from their carrier atom'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(10.0 + F~obs~ + 0.0033F^2^~obs~)'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         .067
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_reflns_observed_criterion       refl_observed_if_Inet_>_2.5_sigma(Inet)
_cod_data_source_file            sh1068.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(10.0 + F~obs~ +
0.0033F^2^~obs~)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(10.0 + F~obs~ + 0.0033F^2^~obs~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     -P_2yab
_cod_original_sg_symbol_H-M      'P 21/a'
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