Information card for entry 4031957

Structure parameters

• Formula: C17 H16 N2
• Calculated formula: C17 H16 N2
• SMILES: N1([C@H]([C@@H]([C@H]1C#N)c1ccccc1)C)c1ccccc1
• Title of publication: N-Arylazetidines: Preparation through Anionic Ring Closure.
• Authors of publication: Quinodoz, Pierre; Drouillat, Bruno; Wright, Karen; Marrot, Jérôme; Couty, François
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2899 - 2910
• a: 8.0726 ± 0.0005 Å
• b: 10.504 ± 0.0006 Å
• c: 16.4544 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1395.24 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No