Information card for entry 4022848

Structure parameters

• Formula: C29 H22 O
• Calculated formula: C29 H22 O
• SMILES: C123[C@@H]4[C@H]1C1CC4[C@@H]4[C@H]1C24[C@]1(c2ccccc2[C@]3(c2ccccc2)O1)c1ccccc1
• Title of publication: Generation and Reactions of Pentacyclo[4.3.0.0^2,4^.0^3,8^.0^5,7^]non-4-ene
• Authors of publication: Mark A. Forman; Caitlin Moran; Joseph P. Herres; Jason Stairs; Emily Chopko; Anthony Pozzessere; Michael Kerrigan; Carisa Kelly; Lisa Lowchyj; Kerry Salandria; Annemarie Gallo; Elizabeth Loutzenhiser
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2996 - 3005
• a: 12.1908 ± 0.0004 Å
• b: 20.4085 ± 0.0009 Å
• c: 8.11 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2017.74 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.0766
• Goodness-of-fit parameter for all reflections: 1.148
• Goodness-of-fit parameter for significantly intense reflections: 1.151
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No