Information card for entry 4022712

Structure parameters

• Formula: C18 H24 N2 O2
• Calculated formula: C18 H24 N2 O2
• SMILES: c1ccccc1[C@H]([C@@]1([C@@H]([C@H]1C(=O)OC)C)C#N)[C@H](C)N(C)C
• Title of publication: Strained Azetidinium Ylides: New Reagents for Cyclopropanation
• Authors of publication: François Couty; Olivier David; Bénédicte Larmanjat; Jérôme Marrot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1058 - 1061
• a: 8.5497 ± 0.0003 Å
• b: 13.0555 ± 0.0005 Å
• c: 15.7323 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.05 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1036
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No