Information card for entry 4123410

Structure parameters

• Chemical name: 1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidinium chloride
• Formula: C14 H20 Cl N
• Calculated formula: C14 H20 Cl N
• SMILES: [Cl-].[NH+]1(CCCC1)[C@@H]1CCCc2ccccc12
• Title of publication: Chiral molecular tweezers: synthesis and reactivity in asymmetric hydrogenation.
• Authors of publication: Lindqvist, Markus; Borre, Katja; Axenov, Kirill; Kótai, Bianka; Nieger, Martin; Leskelä, Markku; Pápai, Imre; Repo, Timo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 12
• Pages of publication: 4038 - 4041
• a: 8.3141 ± 0.0003 Å
• b: 7.0195 ± 0.0004 Å
• c: 11.3118 ± 0.0005 Å
• α: 90°
• β: 102.354 ± 0.003°
• γ: 90°
• Cell volume: 644.88 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0597
• 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: No