Information card for entry 7159890

Structure parameters

• Formula: C15 H24 O2
• Calculated formula: C15 H24 O2
• SMILES: C1/C=C(C)/CC[C@@H](O)[C@@H](C)C(=O)/C=C/C1(C)C
• Title of publication: Asymmetric total synthesis of humulane sesquiterpenoids alashanoids B, C, E, and F and 2,9-humuladien-6-ol-8-one.
• Authors of publication: Barik, Rasmita; Nanda, Samik
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 22
• Pages of publication: 4478 - 4487
• a: 6.0794 ± 0.0002 Å
• b: 13.0587 ± 0.0004 Å
• c: 17.7262 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1407.27 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for significantly intense reflections: 2.68
• Goodness-of-fit parameter for all reflections included in the refinement: 2.51
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No