Information card for entry 4114407

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=C([C@H]1N2[C@@H]1CCC2=C)c1ccccc1.O=C([C@@H]1N2[C@H]1CCC2=C)c1ccccc1
• Title of publication: Oxidative Cycloamination of Olefins with Aziridines as a Versatile Route to Saturated Nitrogen-Containing Heterocycles
• Authors of publication: Mikio Sasaki; Andrei K. Yudin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14242 - 14243
• a: 9.651 ± 0.0004 Å
• b: 10.32 ± 0.0004 Å
• c: 10.886 ± 0.0004 Å
• α: 86.489 ± 0.002°
• β: 86.233 ± 0.002°
• γ: 83.437 ± 0.0017°
• Cell volume: 1073.21 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0908
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No