Structures of the Diels–Alder Reaction Products of Thymoquinone and 1-Vinylcyclohexene. III. 5-Isopropyl-2-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione, C~18~H~24~O~2~
Zukerman-Schpector, J.; Caracelli, I.; Silva, Jnr, F.; Brocksom, T. J.; Acta Crystallographica Section C 52 (1996) 2354–2356; doi:10.1107/S0108270196004210

data_2005384
_publ_contact_author
;
    Professor J. Zukerman-Schpector
    Depto. Qu\'imica
    Universidade Federal de S\~ao Carlos
    Caixa Postal 676
    13565-905  S\~ao Carlos
    SP
    Brazil
;
_publ_section_title
;
 Structures of the Diels--Alder Reaction Products of Thymoquinone and
 1-Vinylcyclohexene. III.
 5-Isopropyl-2-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione,
 C~18~H~24~O~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2354
_journal_page_last               2356
_journal_paper_doi               10.1107/S0108270196004210
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C18 H24 O2'
_chemical_formula_sum            'C18 H24 O2'
_chemical_formula_weight         272.386
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'manual editing'
_cell_angle_alpha                92.03(1)
_cell_angle_beta                 91.55(1)
_cell_angle_gamma                96.86(1)
_cell_formula_units_Z            4
_cell_length_a                   8.707(1)
_cell_length_b                   12.106(2)
_cell_length_c                   14.704(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.05
_cell_measurement_theta_min      8.28
_cell_volume                     1537.1(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius,1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4616
_diffrn_reflns_theta_max         23.02
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_time  1800
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.1771
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             592.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.202
_refine_ls_extinction_coef       0.0090(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    'H atoms: one common U for each molecule'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+1.2072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1919
_refine_ls_wR_factor_obs         0.1273
_reflns_number_observed          1684
_reflns_number_total             4284
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li1143.cif
_cod_data_source_block           default
_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^)+(0.0505P)^2^+1.2072P] 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^)+(0.0505P)^2^+1.2072P] 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        1537.08(52)
_cod_database_code               2005384