<i>anti</i>-Tricyclo[4.2.1.1^2,5^]deca-3,7-diene-9,10-dione
Gidaly, Matthew P.; Harris, Andria D.; Amado-Sierra, Maria del Rosario I.; Jones, Daniel S.; Etzkorn, Markus; Acta Crystallographica Section E 65 (2009) o729–; doi:10.1107/S1600536809005844

data_2221346
_publ_section_title
;
 <i>anti</i>-Tricyclo[4.2.1.1^2,5^]deca-3,7-diene-9,10-dione
;
_journal_coeditor_code           FL2229
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o729
_journal_paper_doi               10.1107/S1600536809005844
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H8 O2'
_chemical_formula_moiety         'C10 H8 O2'
_chemical_formula_sum            'C10 H8 O2'
_chemical_formula_weight         160.16
_chemical_name_systematic
;
<i>anti</i>-Tricyclo[4.2.1.1^2,5^]deca-3,7-diene-9,10-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                81.671(8)
_cell_angle_beta                 79.176(10)
_cell_angle_gamma                84.745(8)
_cell_formula_units_Z            2
_cell_length_a                   6.4458(7)
_cell_length_b                   6.6120(6)
_cell_length_c                   8.9758(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      44.75
_cell_measurement_theta_min      10.14
_cell_volume                     370.96(6)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       \k-geometry
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w/2\q'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2624
_diffrn_reflns_theta_full        67.35
_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_min         5.06
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 82
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.153
_refine_ls_extinction_coef       0.115(5)
_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   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.0776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                1179
_reflns_number_total             1329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2229.cif
_cod_data_source_block           I
_cod_database_code               2221346
_cod_database_fobs_code          2221346