Information card for entry 4115161

Structure parameters

• Chemical name: N-(3,6-difluorophtaloyl)-cis-1-aminocyclohexane-4-carboxylate tert-butyl perester
• Formula: C19 H21 F2 N O5
• Calculated formula: C19 H21 F2 N O5
• SMILES: c12c(ccc(c1C(=O)N(C2=O)C1CCC(CC1)C(=O)OOC(C)(C)C)F)F
• 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: 13.489 ± 0.002 Å
• b: 6.048 ± 0.001 Å
• c: 24.052 ± 0.004 Å
• α: 90°
• β: 102.52 ± 0.08°
• γ: 90°
• Cell volume: 1915.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0972
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No