Information card for entry 4036261

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O=C(C1=C[C@H]2C[C@@H]1[C@@H]1[C@]2(C=CC1)C(=O)OC)OC.O=C(C1=C[C@@H]2C[C@H]1[C@H]1[C@@]2(C=CC1)C(=O)OC)OC
• 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: 8.5158 ± 0.0007 Å
• b: 6.0532 ± 0.0005 Å
• c: 11.8232 ± 0.001 Å
• α: 90°
• β: 95.954 ± 0.003°
• γ: 90°
• Cell volume: 606.17 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No