Information card for entry 2006311

Structure parameters

• Common name: trans,cis,cis,cis-[5,5,5,5]fenestrane
• Chemical name: rel-(4S,6R,9S,11S)-1-hydroxy-16-methyl-14-oxapentacyclo- [7.4.3.0^4,15^.0^11,15^.0^6,16^]hexadeca-7-ene
• Formula: C16 H22 O2
• Calculated formula: C16 H22 O2
• SMILES: C12(CC[C@H]3C[C@H]4C=C[C@H]5C[C@H](CC1)C3(C45C)O2)O.C12(CC[C@@H]3C[C@@H]4C=C[C@@H]5C[C@@H](CC1)C3(C45C)O2)O
• Title of publication: Novel Oxidative Rearrangement Product of the First <i>trans</i>,<i>cis</i>,<i>cis</i>,<i>cis</i>-[5.5.5.5]Fenestrane Derivative
• Authors of publication: Wender, Paul A.; deLong, Mitch A.; Wireko, Fred C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 954 - 956
• a: 8.567 ± 0.002 Å
• b: 12.189 ± 0.002 Å
• c: 12.557 ± 0.003 Å
• α: 90°
• β: 98.05 ± 0.03°
• γ: 90°
• Cell volume: 1298.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.1226
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No