Information card for entry 7154016

Structure parameters

• Common name: RAUL007
• Formula: C11 H11 N O2
• Calculated formula: C11 H11 N O2
• SMILES: N(C(=O)C(=O)C1CC1)c1ccccc1
• Title of publication: Cycloreversion of β-lactams via photoinduced electron transfer.
• Authors of publication: Pérez-Ruiz, Raúl; Sáez, Jose A; Jiménez, M Consuelo; Miranda, Miguel A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 42
• Pages of publication: 8428 - 8432
• a: 5.546 ± 0.003 Å
• b: 20.507 ± 0.006 Å
• c: 8.248 ± 0.003 Å
• α: 90°
• β: 100.72 ± 0.03°
• γ: 90°
• Cell volume: 921.7 ± 0.7 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: 0.1306
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No