Information card for entry 2216174

Structure parameters

• Formula: C18 H18 Cl N3 O3
• Calculated formula: C18 H18 Cl N3 O3
• SMILES: Clc1ccc(NC(=O)[C@H]2N(C(=O)OCc3ccccc3)CCC2)nc1
• Title of publication: (<i>S</i>)-Benzyl 2-[<i>N</i>-(5-chloropyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• Authors of publication: Long He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4358 - o4358
• a: 6.2419 ± 0.0014 Å
• b: 15.785 ± 0.004 Å
• c: 17.574 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1731.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0875
• 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: Yes