Molecular geometry of a pyran‒dioxane‒cyclohexane tricycle with linear <i>cis</i>‒<i>trans</i>-fusion of rings
Cuny, E.; Lichtenthaler, F.W.; Lindner, H.J.; Acta Crystallographica Section C 50 (1994) 1599–1601; doi:10.1107/S0108270193011485

data_2010121
_publ_section_title
;
 Molecular geometry of a pyran--dioxane--cyclohexane tricycle with
 linear <i>cis</i>--<i>trans</i>-fusion of rings
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1599
_journal_page_last               1601
_journal_paper_doi               10.1107/S0108270193011485
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H26 O8,C4 H10 O1'
_chemical_formula_sum            'C30 H36 O9'
_chemical_formula_weight         540.66
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.752(3)
_cell_length_b                   18.370(3)
_cell_length_c                   8.471(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      13.9
_cell_volume                     2918.0(10)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4699
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4207
_refine_ls_R_factor_obs          0.0495
_refine_ls_shift/esd_max         0.254
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~^2^) + (0.0927P)^2^ + 0.314P)
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1481
_reflns_number_observed          3848
_reflns_number_total             4207
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            se1032.cif
_cod_data_source_block           se1032a
_cod_database_code               2010121