Information card for entry 4027994

Structure parameters

• Common name: none
• Chemical name: dimethyl (1RS, 3RS, 4RS, 5SR, 6SR, 7RS, 8SR, 9SR)- spiro[6-hydroxy-6-phenyl-5-propyltetracyclo[3.2.1.1^3,8^.0^4,7^] nonane-8,9-dicaboxylate-2,1'-cyclopropyl]
• Formula: C24 H28 O5
• Calculated formula: C24 H28 O5
• SMILES: O(C)C(=O)[C@@H]1[C@@]2([C@]3([C@](O)(c4ccccc4)[C@H]4[C@@H]2C2([C@@H]1[C@@H]34)CC2)CCC)C(=O)OC.O(C)C(=O)[C@H]1[C@]2([C@@]3([C@@](O)(c4ccccc4)[C@@H]4[C@H]2C2([C@H]1[C@H]34)CC2)CCC)C(=O)OC
• 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: 8.5945 ± 0.0001 Å
• b: 11.1423 ± 0.0002 Å
• c: 11.3638 ± 0.0002 Å
• α: 88.382 ± 0.001°
• β: 79.091 ± 0.001°
• γ: 74.839 ± 0.001°
• Cell volume: 1031.11 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No