Information card for entry 2215179

Structure parameters

• Chemical name: (S)-Benzyl 2-(6-methyl-2-pyridylaminocarbonyl)pyrrolidine-1-carboxylate
• Formula: C19 H21 N3 O3
• Calculated formula: C19 H21 N3 O3
• SMILES: O=C(Nc1nc(C)ccc1)[C@H]1N(CCC1)C(=O)OCc1ccccc1
• Title of publication: (<i>S</i>)-Benzyl 2-(6-methyl-2-pyridylaminocarbonyl)pyrrolidine-1-carboxylate
• Authors of publication: Kang, Tai-Ran; Ng, Seik Weng; He, Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3847 - o3847
• a: 6.9065 ± 0.0001 Å
• b: 15.748 ± 0.0004 Å
• c: 15.838 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1722.6 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes