Structures of the Diels–Alder reaction products of thymoquinone and 1-vinylcyclohexene. I. 2-Isopropyl-5-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione
Iulek, J.; Zukerman-Schpector, J.; Brocksom, T. J.; Silva, Jnr, F.; Acta Crystallographica Section C 49 (1993) 1657–1659; doi:10.1107/S010827019300229X

data_2001399
_publ_section_title
;
 Structures of the Diels--Alder reaction products of thymoquinone and
 1-vinylcyclohexene. I.
 2-Isopropyl-5-methyltricyclo[8.4.0.0^2,7^]tetradeca-4,9-diene-3,6-dione
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1657
_journal_page_last               1659
_journal_paper_doi               10.1107/S010827019300229X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H24 O2'
_chemical_formula_weight         272.39
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.0
_cell_angle_beta                 107.530(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.6640(10)
_cell_length_b                   9.4240(10)
_cell_length_c                   12.8830(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      20
_cell_measurement_theta_min      9
_cell_volume                     1466.1(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2410
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        +-1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.73
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1311
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=[\s^2^F + 0.0005F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1311
_reflns_number_total             2297
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1046.cif
_cod_data_source_block           li1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^F + 0.0005F^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 +
0.0005F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1466.1(3)
_cod_database_code               2001399