Exploitation of cyclopropane ring-cleavage reactions for the rapid assembly of tetracyclic frameworks related to gibberellins.
Banwell, Martin G.; Phillis, Andrew T.; Willis, Anthony C.; Organic letters 8 (2006) 5341–5344; doi:10.1021/ol062224d

data_1506278
_publ_section_title
;
 Exploitation of cyclopropane ring-cleavage reactions for the rapid
 assembly of tetracyclic frameworks related to gibberellins.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5341
_journal_page_last               5344
_journal_paper_doi               10.1021/ol062224d
_journal_volume                  8
_journal_year                    2006
_chemical_compound_source        local
_chemical_formula_moiety         'C16 H19 Cl3 O'
_chemical_formula_sum            'C16 H19 Cl3 O'
_chemical_formula_weight         333.68
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-01-13
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-01-13 - Report on C16 H19 Cl3 O
              by Anthony C. Willis
              for  Andrew Phillis and Martin Banwell

2006-01-13 - passes checkcif tests with no warnings

;
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_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
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_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
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;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            colourless
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_weighting_details
;
  Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
  [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
  where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
  Method = Robust Weighting (Prince, 1982)
  W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
  A~i~ are:
  0.567 0.189 0.367
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_h_max              8
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_reflns_limit_k_max              15
_reflns_limit_k_min              0
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_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.55
_oxford_diffrn_Wilson_scale      4.13
_oxford_refine_ls_scale          0.5119(7)
_oxford_structure_analysis_title '1130928 ban0604'
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_cod_data_source_block           ban0604
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 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 
;
_cod_original_cell_volume        1548.88(5)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               1506278