Information card for entry 4115159

Structure parameters

• Chemical name: N-phtaloyl-cis-1-aminocyclohexane-4-carboxylate tert-butyl perester
• Formula: C19 H23 N O5
• Calculated formula: C19 H23 N O5
• SMILES: c12ccccc1C(=O)N(C2=O)C1CCC(CC1)C(=O)OOC(C)(C)C
• Title of publication: Insights into the Free-Energy Dependence of Intramolecular Dissociative Electron Transfers
• Authors of publication: Sabrina Antonello; Marco Crisma; Fernando Formaggio; Alessandro Moretto; Ferdinando Taddei; Claudio Toniolo; Flavio Maran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11503 - 11513
• a: 12.019 ± 0.003 Å
• b: 11.515 ± 0.003 Å
• c: 26.124 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3615.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No