Functionalized hydrocarbons with condensed ring skeletons. XIV. A dioxotricyclo[8.4.0.0^2,7^]tetradec-6-ene
Michel, A. G.; Drouin, M.; Acta Crystallographica Section C 49 (1993) 1828–1830; doi:10.1107/S0108270193002975

data_2001337
_publ_contact_author
; Pr. Andr\'e G. Michel
Laboratoire de Chimie Structurale et Mod\'elisation Mol\'eculair
D\'epartement de chimie
Facult\'e des Sciences
Universit\'e de Sherbrooke
Sherbrooke, Qu\'ebec, Canada
J1K 2R1
;
_publ_section_title
;
 Functionalized hydrocarbons with condensed ring skeletons. XIV. A
 dioxotricyclo[8.4.0.0^2,7^]tetradec-6-ene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1828
_journal_page_last               1830
_journal_paper_doi               10.1107/S0108270193002975
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H20 O4 '
_chemical_formula_sum            'C16 H20 O4'
_chemical_formula_weight         276.33
_chemical_name_systematic
;1,2-trans-1,10-cis-1-methoxycardonyl-8,14-dioxotricyclo[8.4.0.0^2,7^]tetradec-
6-ene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.630(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.747(4)
_cell_length_b                   9.2937(10)
_cell_length_c                   12.983(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      18.00
_cell_volume                     1397.4(6)
_computing_cell_refinement       'NRCCAD TRUANG'
_computing_data_collection       'NRCCAD DATCOL (Le Page, White & Gabe, 1986)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES DISANG'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .008
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1987
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       colorless
_exptl_crystal_F_000             592.26
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .14
_refine_diff_density_min         -.12
_refine_ls_extinction_coef       2.8(6)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1369
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         .072
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .032
_refine_ls_wR_factor_obs         .030
_reflns_number_observed          1369
_reflns_number_total             1817
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            cd1041.cif
_cod_data_source_block           sher003
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00005F^2^]' 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^(F)+0.00005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H20 O4 '
_cod_database_code               2001337