Information card for entry 2012315

Structure parameters

• Chemical name: (3β,3aβ,7β,8aα)-(±)-6,6-ethylenedioxy-3,8,8-trimethyl- 1,2,3,3a,4,5,6,7,8,8a-decahydro-3a,7-methanoazulen-2-one
• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: O=C1C[C@@H]2[C@]3([C@@H]1C)C[C@H](C2(C)C)C1(OCCO1)CC3
• Title of publication: Key tricyclic synthetic intermediates for the preparation of the sesquiterpenes α- and β-cedrene
• Authors of publication: Kennedy, Alan R.; Kerr, William J.; McLaughlin, Mark; Pauson, Peter L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1316 - 1318
• a: 8.328 ± 0.0003 Å
• b: 8.393 ± 0.0003 Å
• c: 10.212 ± 0.0004 Å
• α: 90°
• β: 106.696 ± 0.002°
• γ: 90°
• Cell volume: 683.7 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes