Information card for entry 2017273

Structure parameters

• Chemical name: 2-[(<i>R</i>)-2-chloro-3-quinolyl]-2-[(<i>R</i>)-1-(4- methoxyphenyl)ethylamino]acetonitrile
• Formula: C20 H18 Cl N3 O
• Calculated formula: C20 H18 Cl N3 O
• SMILES: c1(c(cc2ccccc2n1)[C@H](C#N)N[C@H](C)c1ccc(cc1)OC)Cl
• Title of publication: The diastereoisomers 2-[(<i>S</i>/<i>R</i>)-2-chloro-3-quinolyl]-2-[(<i>R</i>)-1-(4-methoxyphenyl)ethylamino]acetonitrile at 100K
• Authors of publication: Ladraa, Souheila; Bouraiou, Abdelmalek; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o475 - o478
• a: 8.7606 ± 0.0007 Å
• b: 11.8494 ± 0.001 Å
• c: 17.0002 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1764.8 ± 0.2 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 significantly intense reflections: 0.0315
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes