Information card for entry 7120210

Structure parameters

• Formula: C17 H13 Cl N4 O
• Calculated formula: C17 H13 Cl N4 O
• SMILES: Clc1ccc(N2N=C([C@](Nc3ccccc3)(C2=O)C#N)C)cc1
• Title of publication: Enantioselective synthesis of pyrazolone α-aminonitrile derivatives via an organocatalytic Strecker reaction
• Authors of publication: Enders, Dieter; Mahajan, Suruchi; Chauhan, Pankaj; Kaya, Uğur; Deckers, Kristina; Rissanen, Kari
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 19.5452 ± 0.0002 Å
• b: 19.5452 ± 0.0002 Å
• c: 10.9099 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3609.37 ± 0.06 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No