Information card for entry 4024888

Structure parameters

• Formula: C19 H26 Cl2 N2 O
• Calculated formula: C19 H26 Cl2 N2 O
• SMILES: [Cl-].[Cl-].[NH2+]1CCC[C@H]([NH2+]Cc2ccccc2OC)[C@@H]1c1ccccc1
• Title of publication: Synthesis of (+)-CP-99,994 via Pd(0)-Catalyzed Asymmetric Allylic and Homoallylic C-H Diamination of Terminal Olefin
• Authors of publication: Renzhong Fu; Baoguo Zhao; Yian Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7577 - 7580
• a: 6.7519 ± 0.0008 Å
• b: 11.0762 ± 0.0014 Å
• c: 24.916 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1863.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2057
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No