Two isomeric cucurbitane derivatives
Kubicki, Maciej; Koenig, Hanna; Paryzek, Zdzisław; Acta Crystallographica Section C 65 (2009) o253–o256; doi:10.1107/S0108270109014528

data_2017078
_publ_section_title
;
 Two isomeric cucurbitane derivatives
;
_journal_coeditor_code           BM3076
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o253
_journal_page_last               o256
_journal_paper_doi               10.1107/S0108270109014528
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C36 H58 O6'
_chemical_formula_sum            'C36 H58 O6'
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_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0756(7)
_cell_length_b                   14.9566(17)
_cell_length_c                   26.008(2)
_cell_measurement_reflns_used    5203
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.8326
_cell_measurement_theta_min      2.3413
_cell_volume                     3530.3(6)
_computing_cell_refinement
;
CrysAlis RED  (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
XP (Siemens, 1989)
Mercury (Macrae et al., 2006)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Kuma KM-4 CCD four-circle diffractometer'
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_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.073
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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