Information card for entry 4109767

Structure parameters

• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O1C(=O)[C@H]([C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@@H]12)C)C)C
• Title of publication: The Photoarrangement of α-Santonin is a Single-Crystal-to-Single-Crystal Reaction: A Long Kept Secret in Solid-State Organic Chemistry Revealed
• Authors of publication: Arunkumar Natarajan; C. K. Tsai; Saeed I. Khan; Patrick McCarren; K. N. Houk; Miguel A. Garcia-Garibay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9846 - 9847
• a: 6.9 ± 0.0006 Å
• b: 10.5226 ± 0.001 Å
• c: 34.483 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2503.7 ± 0.4 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: 0.0361
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No