Information card for entry 4027998

Structure parameters

• Common name: none
• Chemical name: methyl (1RS, 4SR, 5RS, 6SR)-exo-6- ((2'RS)-1'-indanon-2'-yl)bicyclo[2.2.1] hept-2-ene-endo-5-carboxylate
• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: O(C)C(=O)[C@H]1[C@H]([C@H]2c3c(cccc3)C(=O)C2)[C@@H]2C[C@H]1C=C2.O(C)C(=O)[C@@H]1[C@@H]([C@@H]2c3c(cccc3)C(=O)C2)[C@H]2C[C@@H]1C=C2
• 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: 10.4496 ± 0.0005 Å
• b: 18.3597 ± 0.0008 Å
• c: 15.3287 ± 0.0007 Å
• α: 90°
• β: 94.863 ± 0.002°
• γ: 90°
• Cell volume: 2930.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No