Information card for entry 4036197

Structure parameters

• Formula: C17 H20 O4
• Calculated formula: C17 H20 O4
• SMILES: C1(=C(C)C)[C@@H]2CC[C@H]1[C@]13[C@H]4CC[C@@H]([C@]21C(=O)OC3=O)C4O
• Title of publication: Synthesis of a Tight Intramolecular OH···Olefin Interaction, Probed by IR, (1)H NMR, and Quantum Chemistry.
• Authors of publication: Struble, Mark D.; Holl, Maxwell Gargiulo; Coombs, Gavin; Siegler, Maxime A.; Lectka, Thomas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4803 - 4807
• a: 9.57757 ± 0.00016 Å
• b: 11.68339 ± 0.00018 Å
• c: 12.569 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1406.45 ± 0.04 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No