Information card for entry 7151152

Structure parameters

• Formula: C25 H24 O4
• Calculated formula: C25 H24 O4
• SMILES: O1C[C@H]2[C@H](C1=O)[C@H]([C@H](C=C2)[C@H]1CC1(c1ccccc1)c1ccccc1)C(=O)OC.O1C[C@@H]2[C@@H](C1=O)[C@@H]([C@@H](C=C2)[C@@H]1CC1(c1ccccc1)c1ccccc1)C(=O)OC
• Title of publication: Stereocontrol of intramolecular Diels‒Alder reactions by an allylic diphenylcyclopropyl group
• Authors of publication: Tripoli, Regis; Cayzer, Tory N.; Willis, Anthony C.; Sherburn, Michael S.; Paddon-Row, Michael N.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2606
• a: 13.9345 ± 0.0002 Å
• b: 8.792 ± 0.0002 Å
• c: 16.3108 ± 0.0003 Å
• α: 90°
• β: 96.0142 ± 0.0011°
• γ: 90°
• Cell volume: 1987.27 ± 0.06 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No