1,2-Bis[(3,6,9-trimethyl-3,12-epoxy-3,4,5,5a,6,7,8,8a,9,10,12,12a-dodecahydropyrano[4,3-<i>j</i>][1,2]benzodioxepin-4-yl)oxy]ethane
Jia, Liwei; Yue, Zhengyu; Lv, Dongying; Gao, Po; Acta Crystallographica Section E 68 (2012) o661–; doi:10.1107/S1600536812005089

data_2233906
_publ_section_title
;
 1,2-Bis[(3,6,9-trimethyl-3,12-epoxy-3,4,5,5a,6,7,8,8a,9,10,12,12a-dodecahydropyrano[4,3-<i>j</i>][1,2]benzodioxepin-4-yl)oxy]ethane
;
_journal_coeditor_code           JJ2118
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o661
_journal_paper_doi               10.1107/S1600536812005089
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C32 H50 O10'
_chemical_formula_moiety         'C32 H50 O10'
_chemical_formula_sum            'C32 H50 O10'
_chemical_formula_weight         594.72
_chemical_name_systematic
;
1,2-Bis[(3,6,9-trimethyl-3,12-epoxy-3,4,5,5a,6,7,8,8a,9,10,12,12a-
dodecahydropyrano[4,3-<i>j</i>][1,2]benzodioxepin-4-yl)oxy]ethane
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 123.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.033(4)
_cell_length_b                   9.3127(19)
_cell_length_c                   11.061(2)
_cell_measurement_reflns_used    5507
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      3.69
_cell_volume                     1547.5(8)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2002)'
_computing_molecular_graphics    '<i>ORTEPII</i> (Johnson, 1976)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6717
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.9618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0715P)^2^+0.1671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                1195
_reflns_number_total             1614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2118.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2233906
_cod_database_fobs_code          2233906