Information card for entry 1545484

Structure parameters

• Common name: Patchouli alcohol
• Chemical name: 4α,8aβ,9,9-Tetramethyl-3,4,4aβ,5,6β,7,8,8a-octahydro-1,6-\ methanonaphthalen-1β(2<i>H</i>)-ol
• Formula: C15 H26 O
• Calculated formula: C15 H26 O
• SMILES: O[C@]12[C@@]3(CC[C@H](C1(C)C)C[C@@H]3[C@@H](CC2)C)C
• Title of publication: Patchouli alcohol: 4α,8aβ,9,9-tetramethyl-3,4,4aβ,5,6β,7,8,8a-octahydro-1,6-methanonaphthalen-1β(2<i>H</i>)-ol
• Authors of publication: Inoue, Yutaka
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170189
• a: 16.2421 ± 0.001 Å
• b: 16.2421 ± 0.001 Å
• c: 8.9182 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2037.5 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes