Information card for entry 4035512

Structure parameters

• Common name: ANB-461
• Formula: C11 H11 N O3
• Calculated formula: C11 H11 N O3
• SMILES: O=C(C)C1(CC1)c1cc(N(=O)=O)ccc1
• Title of publication: Oxidative Ring Contraction of Cyclobutenes: General Approach to Cyclopropylketones including Mechanistic Insights.
• Authors of publication: Baumann, Andreas N.; Schüppel, Franziska; Eisold, Michael; Kreppel, Andrea; de Vivie-Riedle, Regina; Didier, Dorian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 9
• Pages of publication: 4905 - 4921
• a: 7.3288 ± 0.0004 Å
• b: 16.8413 ± 0.0008 Å
• c: 8.2232 ± 0.0005 Å
• α: 90°
• β: 101.669 ± 0.002°
• γ: 90°
• Cell volume: 993.98 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0418
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No