Information card for entry 7152721

Structure parameters

• Common name: RAUL004
• Formula: C18 H19 N O
• Calculated formula: C18 H19 N O
• SMILES: O=C(Nc1ccccc1)C(Cc1ccccc1)C1CC1
• Title of publication: Ring splitting of azetidin-2-ones via radical anions.
• Authors of publication: Pérez-Ruiz, Raúl; Sáez, Jose A; Domingo, Luis R.; Jiménez, M Consuelo; Miranda, Miguel A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 39
• Pages of publication: 7928 - 7932
• a: 9.7754 ± 0.0007 Å
• b: 17.6008 ± 0.0015 Å
• c: 9.5625 ± 0.0007 Å
• α: 90°
• β: 113.841 ± 0.004°
• γ: 90°
• Cell volume: 1504.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No