Information card for entry 4027201

Structure parameters

• Formula: C20 H23 N O3
• Calculated formula: C20 H23 N O3
• SMILES: O[C@@H](COCc1ccccc1)[C@@H]1C(=O)N(CC1)Cc1ccccc1.O[C@H](COCc1ccccc1)[C@H]1C(=O)N(CC1)Cc1ccccc1
• Title of publication: Stereoselective Synthesis of (S)-3-(Methylamino)-3-((R)-pyrrolidin-3-yl)propanenitrile
• Authors of publication: Manjinder S. Lall; Garrett Hoge; Tuan P. Tran; William Kissel; Sean T. Murphy; Clarke Taylor; Kim Hutchings; Brian Samas; Edmund L. Ellsworth; Timothy Curran; H. D. Hollis Showalter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4732 - 4739
• a: 16.1291 ± 0.0016 Å
• b: 7.6863 ± 0.0007 Å
• c: 16.5264 ± 0.0016 Å
• α: 90°
• β: 118.686 ± 0.002°
• γ: 90°
• Cell volume: 1797.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No