1,7-Dimethylpentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
Chakka, Sai Kumar; Onajole, Oluseye K.; Govender, Thavendran; Maguire, Glenn E. M.; Su, Hong; Kruger, Hendrik G.; Acta Crystallographica Section E 66 (2010) o1901–o1902; doi:10.1107/S1600536810025055

data_2226878
_publ_section_title
;
 1,7-Dimethylpentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
;
_journal_coeditor_code           HB5509
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1901
_journal_page_last               o1902
_journal_paper_doi               10.1107/S1600536810025055
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H14 O2'
_chemical_formula_moiety         'C13 H14 O2'
_chemical_formula_sum            'C13 H14 O2'
_chemical_formula_weight         202.24
_chemical_melting_point          382
_chemical_name_systematic
;
1,7-Dimethylpentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7914(2)
_cell_length_b                   8.2149(3)
_cell_length_c                   15.4830(5)
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.41
_cell_measurement_theta_min      5.72
_cell_volume                     991.00(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa DUO APEXII'
_diffrn_measurement_method       '0.5\% \f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4922
_diffrn_reflns_theta_full        68.41
_diffrn_reflns_theta_max         68.41
_diffrn_reflns_theta_min         5.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.177
_refine_ls_extinction_coef       0.0178(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.1901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                1044
_reflns_number_total             1055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5509.cif
_cod_data_source_block           I
_cod_database_code               2226878
_cod_database_fobs_code          2226878