Information card for entry 1507611

Structure parameters

• Formula: C14 H15 N O2
• Calculated formula: C14 H15 N O2
• SMILES: C1(=O)C2=CCCCC2N1c1ccc(cc1)OC
• Title of publication: Semipinacol Rearrangement of Cis-Fused β-Lactam Diols into Keto-Bridged Bicyclic Lactams.
• Authors of publication: Grainger, Richard S.; Betou, Marie; Male, Louise; Pitak, Mateusz B.; Coles, Simon J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2234 - 2237
• a: 9.0675 ± 0.0003 Å
• b: 6.0052 ± 0.0002 Å
• c: 21.3783 ± 0.0008 Å
• α: 90°
• β: 98.657 ± 0.002°
• γ: 90°
• Cell volume: 1150.83 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No