3,3-Dimethyl-<i>cis</i>-9a,13a-diphenyl-2,3,9a,11,12,13a-hexahydro-1<i>H</i>-benzo[<i>h</i>][1,4]dioxino[2',3':5,6][1,4]dioxino[2,3-<i>f</i>]chromene
Bernardes, Bauer O.; Ferreira, Aurelio B. Buarque; Wardell, James L.; Wardell, Solange M. S. V.; Netto-Ferreira, José C.; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) o1487–o1488; doi:10.1107/S1600536813023660

data_2238506
_publ_section_title
;
 3,3-Dimethyl-<i>cis</i>-9a,13a-diphenyl-2,3,9a,11,12,13a-hexahydro-1<i>H</i>-benzo[<i>h</i>][1,4]dioxino[2',3':5,6][1,4]dioxino[2,3-<i>f</i>]chromene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1487
_journal_page_last               o1488
_journal_paper_doi               10.1107/S1600536813023660
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C31 H28 O5'
_chemical_formula_moiety         'C31 H28 O5'
_chemical_formula_sum            'C31 H28 O5'
_chemical_formula_weight         480.53
_chemical_name_systematic
3,3-Dimethyl-<i>cis</i>-9a,13a-diphenyl-2,3,9a,11,12,13a-hexahydro-1<i>H</i>-benzo[<i>h</i>][1,4]dioxino[2',3':5,6][1,4]dioxino[2,3-<i>f</i>]chromene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.3840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1335(6)
_cell_length_b                   9.6048(2)
_cell_length_c                   16.9739(6)
_cell_measurement_reflns_used    5547
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2446.77(14)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker-Nonius Roper CCD camera on a \k-goniostat
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23103
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.830837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                3390
_reflns_number_total             5549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5343.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238506
_cod_database_fobs_code          2238506