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_1506276
_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 H20 Cl4 O '
_chemical_formula_sum            'C16 H20 Cl4 O'
_chemical_formula_weight         370.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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             05-29-09
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2005-09-29 - Report on C16 H20 Cl4 O
              by Anthony C. Willis
              for  Andrew Phillis and Martin Banwell

2005-09-29 - passes checkcif tests with no warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 114.5602(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3111(2)
_cell_length_b                   10.7924(2)
_cell_length_c                   14.0030(2)
_cell_measurement_reflns_used    25438
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1692.20(5)
_computing_cell_refinement
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
  COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
;
  CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
  CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
  SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      200
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36692
_diffrn_reflns_theta_full        27.501
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.621
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' colourless '
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002358
_refine_ls_structure_factor_coef F
_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:
  0.840 0.335 0.593
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0354
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0300
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2656
_reflns_number_total             3874
_reflns_threshold_expression     I>3u(I)
_cod_data_source_file            ol062224dsi20060907_092121.cif
_cod_data_source_block           ban0515
_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_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C16 H20 Cl4 O '
_cod_database_code               1506276