Information card for entry 2232525

Structure parameters

• Common name: (8S)-12,17-Epoxy-13,14,15,16-tetranorlabdane (pyamber)
• Chemical name: (4a<i>R</i>,6a<i>S</i>,10a<i>R</i>,10b<i>S</i>)-7,7,10a- Trimethyl-1,4,4a,5,6,6a,7,8,9,10,10a,10b- dodecahydro-2<i>H</i>-naphtho[2,1-<i>c</i>]pyran
• Formula: C16 H28 O
• Calculated formula: C16 H28 O
• SMILES: O1CC[C@H]2[C@@H](CC[C@H]3C(CCC[C@]23C)(C)C)C1
• Title of publication: (4a<i>R</i>,6a<i>S</i>,10a<i>R</i>,10b<i>S</i>)-7,7,10a-Trimethyl-1,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-2<i>H</i>-naphtho[2,1-<i>c</i>]pyran (Pyamber)
• Authors of publication: Evans, Gary B.; Gainsford, Graeme J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2870
• a: 7.3497 ± 0.0002 Å
• b: 11.1642 ± 0.0003 Å
• c: 17.0758 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1401.13 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes