Information card for entry 2238332

Structure parameters

• Common name: Isotenulin
• Formula: C17 H22 O5
• Calculated formula: C17 H22 O5
• SMILES: CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)[C@@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C
• Title of publication: Isotenulin
• Authors of publication: Knight, Kyle S.; Smith, Cole T.; Waddell, Thomas G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1290
• a: 6.4565 ± 0.0011 Å
• b: 17.625 ± 0.003 Å
• c: 27.997 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3185.9 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.15 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: 0.0528
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes