Information card for entry 7150712

Structure parameters

• Common name: 07113a
• Formula: C17 H15 N O2
• Calculated formula: C17 H15 N O2
• SMILES: c1(ccccc1)/C=C/N1C(=O)OC[C@H]1c1ccccc1
• Title of publication: Synthesis of amido-spiro[2.2]pentanes via Simmons‒Smith cyclopropanation of allenamides
• Authors of publication: Lu, Ting; Hayashi, Ryuji; Hsung, Richard P.; DeKorver, Kyle A.; Lohse, Andrew G.; Song, Zhenlei; Tang, Yu
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3331 - 3337
• a: 6.0167 ± 0.0005 Å
• b: 10.2379 ± 0.0009 Å
• c: 22.355 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1377 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No