Information card for entry 1502154

Structure parameters

• Formula: C13 H18 Cl N
• Calculated formula: C13 H18 Cl N
• SMILES: [Cl-].[NH+]([C@@H](C#C)CCC)(C)c1ccccc1
• Title of publication: Copper-catalyzed enantioselective propargylic amination of nonaromatic propargylic esters with amines.
• Authors of publication: Yoshida, Akiko; Hattori, Gaku; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2460 - 2463
• a: 8.9833 ± 0.0002 Å
• b: 10.722 ± 0.0003 Å
• c: 13.0616 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1258.08 ± 0.06 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0229
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No