Information card for entry 7151569

Structure parameters

• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O(C[C@@]12[C@@]3([C@H]2C[C@H](C1)C3(C)C)C)C(=O)c1ccc(N(=O)=O)cc1.O(C[C@]12[C@]3([C@@H]2C[C@@H](C1)C3(C)C)C)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: A tricycloheptane product in cationic rearrangements
• Authors of publication: Davies, John E.; Fleming, Ian; Goodman, Jonathan M.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 20
• Pages of publication: 3570
• a: 7.0666 ± 0.0004 Å
• b: 7.0975 ± 0.0004 Å
• c: 18.3293 ± 0.0013 Å
• α: 88.437 ± 0.003°
• β: 86.586 ± 0.003°
• γ: 62.907 ± 0.003°
• Cell volume: 816.98 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1793
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.266
• Weighted residual factors for all reflections included in the refinement: 0.3102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No