Information card for entry 4022710

Structure parameters

• Formula: C17 H22 N2 O2
• Calculated formula: C17 H22 N2 O2
• SMILES: c1ccccc1[C@H]([C@@]1(C[C@@H]1C(=O)OC)C#N)[C@@H](N(C)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: 8.0516 ± 0.0003 Å
• b: 8.2455 ± 0.0003 Å
• c: 25.6436 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1702.47 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No