Information card for entry 7213376

Structure parameters

• Formula: C15 H19 N O5
• Calculated formula: C15 H19 N O5
• SMILES: O=C(C)C([C@@H]1[C@H]2[C@@H]3[C@@H](C=CC3)[C@@H]1C[C@H]2ON(=O)=O)C(=O)C
• Title of publication: A novel oxidative alkylation‒nitration of 1,3-dicarbonyl compounds to dicyclopentadiene and norbornene †
• Authors of publication: Hong, Bor-Cherng; Sun, Hsu-I; Shr, Yeong-Jou; Lin, Kuan-Jiuh
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2939
• a: 8.637 ± 0.004 Å
• b: 17.757 ± 0.007 Å
• c: 9.976 ± 0.007 Å
• α: 90°
• β: 110.15 ± 0.03°
• γ: 90°
• Cell volume: 1436.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0743
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1222
• Weighted residual factors for significantly intense reflections: 0.1092
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.192
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No