Information card for entry 4512868

Structure parameters

• Formula: C17 H22 O3
• Calculated formula: C17 H22 O3
• SMILES: O1C(=O)[C@]([C@H]2[C@H]1C1=C(C(=O)C=C[C@@]1(CC2)C)C)(C)CC
• 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: 7.7968 ± 0.0009 Å
• b: 11.8457 ± 0.0013 Å
• c: 15.6772 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1447.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No