Information card for entry 4028000

Structure parameters

• Formula: C26 H23.5 O5
• Calculated formula: C26 H23.5 O5
• SMILES: O(C)C(=O)[C@H]1[C@]([C@@H]2[C@@H](c3ccccc3)c3c(cccc3)C2=O)([C@H]2C=C[C@@H]1C2)C(=O)OC.O(C)C(=O)[C@@H]1[C@]([C@H]2[C@H](c3ccccc3)c3ccccc3C2=O)(C(=O)OC)[C@@H]2C=C[C@H]1C2
• Title of publication: Photoinduced Intramolecular Cyclopentanation vs Photoprotolytic Oxametathesis in Polycyclic Alkenes Outfitted with Conformationally Constrained Aroylmethyl Chromophores
• Authors of publication: Roman A. Valiulin; Teresa M. Arisco; Andrei G. Kutateladze
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2012 - 2025
• a: 9.9431 ± 0.0001 Å
• b: 14.1487 ± 0.0002 Å
• c: 30.3355 ± 0.0004 Å
• α: 90°
• β: 96.712 ± 0.001°
• γ: 90°
• Cell volume: 4238.41 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No