Information card for entry 2017274

Structure parameters

• Chemical name: 2-[(<i>S</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: Clc1nc2c(cc1[C@H](N[C@H](C)c1ccc(OC)cc1)C#N)cccc2
• 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: 11.2728 ± 0.0007 Å
• b: 5.7612 ± 0.0004 Å
• c: 13.3573 ± 0.0009 Å
• α: 90°
• β: 90.171 ± 0.004°
• γ: 90°
• Cell volume: 867.48 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes