Crystal structures of 3,6-diallyltetracyclo[6.3.0.0^4,11^.0^5,9^]undeca-2,7-dione and 1,7-diallylpentacyclo[5.4.0.0^2,6^. 0^3,10^.0^5,9^]undecane-8,11-dione: allylated caged compounds
Kotha, Sambasivarao; Seema, Vital; Deodhar, Deepak; Shaikh, Mobin; Acta Crystallographica Section E 70 (2014) 410–414; doi:10.1107/S1600536814023149

data_2240095
_publ_section_title
;
 Crystal structures of
 3,6-diallyltetracyclo[6.3.0.0^4,11^.0^5,9^]undeca-2,7-dione and
 1,7-diallylpentacyclo[5.4.0.0^2,6^. 0^3,10^.0^5,9^]undecane-8,11-dione:
 allylated caged compounds
;
_journal_coeditor_code           SU5002
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              410
_journal_page_last               414
_journal_paper_doi               10.1107/S1600536814023149
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H18 O2'
_chemical_formula_moiety         'C17 H18 O2'
_chemical_formula_sum            'C17 H18 O2'
_chemical_formula_weight         254.31
_chemical_melting_point_gt       354.15
_chemical_melting_point_lt       353.15
_chemical_name_systematic
;
1,7-Diallylpentacyclo[5.4.0.0^2,6^. 0^3,10^.0^5,9^]undecane-8,11-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.043(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7041(5)
_cell_length_b                   18.3992(9)
_cell_length_c                   9.0906(6)
_cell_measurement_reflns_used    4211
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4353
_cell_measurement_theta_min      3.2844
_cell_volume                     1339.69(15)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publcif
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0593
_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^)+(0.1199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                1625
_reflns_number_total             2356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5002sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        1339.69(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240095
_cod_database_fobs_code          2240095