#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/93/2009393.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009393
loop_
_publ_author_name
'Iulek, J.'
'Zukerman-Schpector, J.'
'Brocksom, T.J.'
'Silva, F.Jr.'
_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,
 C₁₈H₂₄O₂
;
_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       ω/2θ
_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 = [σ²|Fₒ| + 0.0003|Fₒ|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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .2717(2) .0879(3) .4176(3)
O(2) .2784(3) -.0726(4) -.0312(3)
C(1) .1727(3) -.1634(4) .2430(4)
C(2) .2761(3) -.1008(4) .2845(4)
C(3) .2697(3) .0491(5) .3126(5)
C(4) .2603(3) .1508(5) .2106(5)
C(5) .2686(3) .1086(5) .0994(5)
C(6) .2901(4) -.0338(5) .0750(5)
C(7) .3336(3) -.1224(5) .1894(4)
C(8) .3322(4) -.2736(5) .1509(5)
C(9) .2359(4) -.3382(5) .1249(5)
C(10) .1664(4) -.2921(5) .1665(5)
C(11) .0706(5) -.3646(6) .1397(6)
C(12) -.0124(4) -.2698(7) .0782(6)
C(13) -.0064(3) -.1398(6) .1540(6)
C(14) .0890(3) -.0670(5) .1743(5)
C(15) .2378(4) .2945(5) .2350(5)
C(16) .4406(3) -.0721(5) .2511(5)
C(17) .4938(4) -.1448(6) .3704(6)
C(18) .4979(4) -.0857(7) .1570(6)
H(1) .1472 -.1984 .3195
H(2) .3211 -.1433 .3801
H(5) .2611 .1798 .0242
H(8) .3442 -.2726 .0604
H'(8) .3713 -.3162 .2281
H(9) .2223 -.4366 .0849
H(11) .0770 -.4538 .0860
H'(11) .0628 -.3990 .2427
H(12) -.0106 -.2367 -.0067
H'(12) -.0815 -.3151 .0601
H(13) -.0168 -.1539 .2348
H'(13) -.0756 -.0768 .1181
H(14) .0955 -.0427 .0950
H'(14) .0940 .0216 .2391
H(15) .1731 .3009 .2478
H'(15) .2813 .3354 .3089
H"(15) .2406 .3442 .1613
H(16) .4422 .0359 .2767
H(17) .5653 -.0997 .4062
H'(17) .4858 -.2339 .3921
H"(17) .4584 -.1259 .4338
H(18) .5053 -.1886 .1181
H'(18) .5633 -.0615 .2169
H"(18) .4662 -.0259 .0823
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(10) 112.5(4) yes
C(2) C(1) C(14) 117.1(4) yes
C(10) C(1) C(14) 108.9(4) yes
C(1) C(2) C(3) 109.1(4) yes
C(1) C(2) C(7) 114.7(4) yes
C(3) C(2) C(7) 110.7(4) yes
O(1) C(3) C(2) 121.0(4) yes
O(1) C(3) C(4) 119.6(4) yes
C(2) C(3) C(4) 119.4(4) yes
C(3) C(4) C(5) 119.0(4) yes
C(3) C(4) C(15) 117.9(4) yes
C(5) C(4) C(15) 123.0(5) yes
C(4) C(5) C(6) 123.0(5) yes
O(2) C(6) C(5) 120.3(5) yes
O(2) C(6) C(7) 123.0(5) yes
C(5) C(6) C(7) 116.5(4) yes
C(2) C(7) C(6) 108.6(4) yes
C(2) C(7) C(8) 110.9(4) yes
C(2) C(7) C(16) 109.2(4) yes
C(6) C(7) C(8) 110.5(4) yes
C(6) C(7) C(16) 107.2(4) yes
C(8) C(7) C(16) 110.3(4) yes
C(7) C(8) C(9) 113.2(4) yes
C(8) C(9) C(10) 124.8(5) yes
C(1) C(10) C(98) 124.2(5) yes
C(1) C(10) C(11) 113.4(4) yes
C(9) C(10) C(11) 122.4(5) yes
C(10) C(11) C(12) 111.6(5) yes
C(11) C(12) C(13) 111.0(5) yes
C(12) C(13) C(14) 111.9(5) yes
C(1) C(14) C(13) 109.9(4) yes
C(7) C(16) C(17) 114.6(4) yes
C(7) C(16) C(18) 110.4(4) yes
C(17) C(16) C(18) 108.6(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(3) 1.222(6) yes
C(1) C(2) 1.567(7) yes
C(1) C(14) 1.553(7) yes
C(2) C(7) 1.553(7) yes
C(4) C(5) 1.345(7) yes
C(5) C(6) 1.472(7) yes
C(7) C(8) 1.540(7) yes
C(8) C(9) 1.491(8) yes
C(10) C(11) 1.518(9) yes
C(12) C(13) 1.515(9) yes
C(16) C(17) 1.502(8) yes
O(2) C(6) 1.205(6) yes
C(1) C(10) 1.508(6) yes
C(2) C(3) 1.509(6) yes
C(3) C(4) 1.486(7) yes
C(4) C(15) 1.488(7) yes
C(6) C(7) 1.514(7) yes
C(7) C(16) 1.586(7) yes
C(9) C(10) 1.318(8) yes
C(11) C(12) 1.518(9) yes
C(13) C(14) 1.522(7) yes
C(16) C(18) 1.532(8) yes
