Information card for entry 4103955

Structure parameters

• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: [C@H]12CCC[C@H]3[C@@H](c4ccccc4)[C@@]13CCOS(=O)(=O)N2.[C@@H]12CCC[C@@H]3[C@H](c4ccccc4)[C@]13CCOS(=O)(=O)N2
• Title of publication: π-Nucleophile Traps for Metallonitrene/Alkyne Cascade Reactions: A Versatile Process for the Synthesis of α-Aminocyclopropanes and β-Aminostyrenes
• Authors of publication: Aaron R. Thornton; Véronique I. Martin; Simon B. Blakey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2434 - 2435
• a: 7.3266 ± 0.0003 Å
• b: 25.3593 ± 0.0012 Å
• c: 8.0363 ± 0.0004 Å
• α: 90°
• β: 106.307 ± 0.003°
• γ: 90°
• Cell volume: 1433.06 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No