Information card for entry 4022493

Structure parameters

• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: O1[C@H]2C(=O)C3([C@@]1([C@H]1C(=O)CC[C@@H]21)C)CCC3.O1[C@@H]2C(=O)C3([C@]1([C@@H]1C(=O)CC[C@H]21)C)CCC3
• Title of publication: Structure-Activity Relationship Studies of Illudins: Analogues Possessing a Spiro-cyclobutane Ring
• Authors of publication: Trevor C. McMorris; Qiang Cong; Michael J. Kelner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9648 - 9653
• a: 10.5359 ± 0.0006 Å
• b: 9.9811 ± 0.0006 Å
• c: 10.232 ± 0.0006 Å
• α: 90°
• β: 92.281 ± 0.001°
• γ: 90°
• Cell volume: 1075.14 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No