Information card for entry 7151936

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: C1(=O)[C@@H]([C@@H]2CCC(=CC[C@H]1C(=O)O2)C)C
• Title of publication: Studies on transannulation reactions across a nine-membered ring: the synthesis of natural product-like structures.
• Authors of publication: Iqbal, Mudassar; Black, Richard J. G.; Winn, Joby; Reeder, Andrew T.; Blake, Alexander J.; Clarke, Paul A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 5062 - 5078
• a: 10.396 ± 0.002 Å
• b: 10.88 ± 0.002 Å
• c: 19.224 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0466
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No