Information card for entry 4036262

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O(C(=O)[C@@]12C[C@@H]1[C@H]1[C@H]3C=C(C[C@H]3[C@@H]2C1)C(=O)O)C.O(C(=O)[C@]12C[C@H]1[C@@H]1[C@@H]3C=C(C[C@@H]3[C@H]2C1)C(=O)O)C
• Title of publication: Expansion of Thiele's Acid Chemistry in Pursuit of a Suite of Conformationally Constrained Scaffolds.
• Authors of publication: Chen, Jun; Kilpatrick, Brenden; Oliver, Allen G.; Wulff, Jeremy E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 8979 - 8989
• a: 7.3209 ± 0.0002 Å
• b: 6.0935 ± 0.0001 Å
• c: 26.7101 ± 0.0006 Å
• α: 90°
• β: 92.0063 ± 0.0007°
• γ: 90°
• Cell volume: 1190.8 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No