Information card for entry 4035511

Structure parameters

• Common name: ANB
• Formula: C17 H22 O4
• Calculated formula: C17 H22 O4
• SMILES: O(c1cc(C2(CC2)C(=O)CC(=C)C)cc(OC)c1OC)C
• 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: 7.2837 ± 0.0003 Å
• b: 8.587 ± 0.0003 Å
• c: 24.8197 ± 0.0009 Å
• α: 90°
• β: 90.172 ± 0.001°
• γ: 90°
• Cell volume: 1552.34 ± 0.1 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 3
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No