Information card for entry 4512867

Structure parameters

• Formula: C16 H20 O3
• Calculated formula: C16 H20 O3
• SMILES: O1C(=O)C([C@H]2[C@H]1C1=C(C(=O)C=C[C@]1(C)CC2)C)(C)C
• Title of publication: Structure‒Reactivity Correlations and Mechanistic Understanding of the Photorearrangement and Photosalient Effect of α-Santonin and Its Derivatives in Solutions, Crystals, and Nanocrystalline Suspensions
• Authors of publication: Commins, Patrick; Natarajan, Arunkumar; Tsai, Chao-Kuan; Khan, Saeed I.; Nath, Naba K.; Naumov, Panče; Garcia-Garibay, Miguel A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1983
• a: 10.3886 ± 0.0008 Å
• b: 10.3886 ± 0.0008 Å
• c: 23.2837 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2176.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No