Information card for entry 7154471

Structure parameters

• Chemical name: mx3217
• Formula: C15 H10 Cl N3 O2
• Calculated formula: C15 H10 Cl N3 O2
• SMILES: Clc1cc2N(C(=O)C(=C(C#N)C#N)c2cc1)[C@@H](C=C)CO
• Title of publication: Palladium-catalyzed asymmetric allylic amination of racemic butadiene monoxide with isatin derivatives.
• Authors of publication: Li, Gen; Feng, Xiangqing; Du, Haifeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5826 - 5830
• a: 7.052 ± 0.002 Å
• b: 19.594 ± 0.007 Å
• c: 19.706 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2722.9 ± 1.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No