Information card for entry 4022494

Structure parameters

• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: O1[C@@H]2[C@@](O)(C3([C@]1([C@@H]1C(=O)CC[C@H]21)C)CCC3)C.O1[C@H]2[C@](O)(C3([C@@]1([C@H]1C(=O)CC[C@@H]21)C)CCC3)C
• 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: 8.335 ± 0.0003 Å
• b: 11.7237 ± 0.0005 Å
• c: 13.1418 ± 0.0005 Å
• α: 74.742 ± 0.001°
• β: 82.351 ± 0.001°
• γ: 76.111 ± 0.001°
• Cell volume: 1199.33 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No