Information card for entry 7151326

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: C#C[C@@]1(O)C(=CC2(O[C@H]([C@@H](O2)C)C)CC1(C)C)C
• Title of publication: Concise enantioselective synthesis of abscisic acid and a new analogue
• Authors of publication: Smith, Timothy R.; Clark, Andrew J.; Clarkson, Guy J.; Taylor, Paul C.; Marsh, Andrew
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 22
• Pages of publication: 4186
• a: 7.6916 ± 0.0003 Å
• b: 11.7602 ± 0.0005 Å
• c: 8.2773 ± 0.0004 Å
• α: 90°
• β: 95.392 ± 0.003°
• γ: 90°
• Cell volume: 745.41 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No