Structures of the Diels–Alder reaction products of thymoquinone and 1-vinylcyclohexene. II. 7-Isopropyl-4-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione, C~18~H~24~O~2~
Iulek, J.; Zukerman-Schpector, J.; Brocksom, T.J.; Silva, F.Jr.; Acta Crystallographica Section C 50 (1994) 85–86; doi:10.1107/S0108270193004846

data_2009393
_publ_section_title
;
 Structures of the Diels--Alder reaction products of thymoquinone and
 1-vinylcyclohexene. II.
 7-Isopropyl-4-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione,
 C~18~H~24~O~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              85
_journal_page_last               86
_journal_paper_doi               10.1107/S0108270193004846
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H24 O2'
_chemical_formula_weight         272.39
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.
_cell_angle_beta                 107.530(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.6290(10)
_cell_length_b                   9.791(2)
_cell_length_c                   11.1390(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     1521.4(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70730
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2392
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-1.9
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.70
_exptl_absorpt_correction_T_max  1.16
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.34
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1193
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^|F~o~| + 0.0003|F~o~|^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1280
_reflns_number_total             2169
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1049.cif
_cod_data_source_block           li1049_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^|F~o~| +
0.0003|F~o~|^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^|F~o~| + 0.0003|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1521.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009393