Information card for entry 4109771

Structure parameters

• Formula: C30 H36 O6
• Calculated formula: C30 H36 O6
• SMILES: [C@H]12C(=O)[C@@]3([C@]45[C@H]6OC(=O)[C@@H](C)[C@@H]6CC[C@H](C)[C@]14[C@@]1(C(=O)[C@H]2[C@]23[C@]51[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@H]2C)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: 14.1676 ± 0.0009 Å
• b: 14.1676 ± 0.0009 Å
• c: 10.8602 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1887.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No