3,5,9,12-Tetra-<i>tert</i>-butyl-10,14-dicyclohexyl-2,8-dioxatetracyclo[5.4.0.2^1,9^.1^3,7^]tetradeca-4,12-diene-6,11-dione
Meindl, Kathrin; Maslovskaya, Lidiya A.; Noltemeyer, Mathias; Savchenko, Andrei I.; Acta Crystallographica Section E 61 (2005) o1950–o1952; doi:10.1107/S1600536805016582

data_2205878
_publ_section_title
3,5,9,12-Tetra-<i>tert</i>-butyl-10,14-dicyclohexyl-2,8-dioxatetracyclo[5.4.0.2^1,9^.1^3,7^]tetradeca-4,12-diene-6,11-dione
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1950
_journal_page_last               o1952
_journal_paper_doi               10.1107/S1600536805016582
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C40 H62 O4'
_chemical_formula_moiety         'C40 H62 O4'
_chemical_formula_sum            'C40 H62 O4'
_chemical_formula_weight         606.90
_chemical_name_systematic
;
33,5,9,12-Tetra-tert-butyl-10,14-dicyclohexyl-2,8-
dioxatetracyclo[5.4.0.2^1,9^.1^3,7^]tetradeca-4,12-diene-6,11-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.63(3)
_cell_angle_beta                 83.97(3)
_cell_angle_gamma                69.75(3)
_cell_formula_units_Z            2
_cell_length_a                   10.006(2)
_cell_length_b                   10.801(2)
_cell_length_c                   17.705(4)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1784.3(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Langhoff, 1986)'
_computing_data_reduction        'REDU4 (Langhoff, 1986)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe AED2'
_diffrn_measurement_method       '\f or \w scans?'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6351
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.228
_refine_ls_extinction_coef       0.0076(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.8303P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                5087
_reflns_number_total             6254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6670.cif
_cod_data_source_block           I
_cod_original_cell_volume        1784.4(7)
_cod_database_code               2205878
_cod_database_fobs_code          2205878