Information card for entry 4023921

Structure parameters

• Formula: C16 H21 N O2
• Calculated formula: C16 H21 N O2
• SMILES: C1(=O)[C@@H]2CC[C@@H](C(C)C)N2[C@H](CO1)c1ccccc1
• Title of publication: Short Enantioselective Syntheses of trans-5-Alkylprolines from New Functionalized Amino Alcohols
• Authors of publication: Jeanne Alladoum; Sylvain Roland; Emmanuel Vrancken; Pierre Mangeney; Catherine Kadouri-Puchot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9771 - 9774
• a: 11.0384 ± 0.001 Å
• b: 5.4963 ± 0.0004 Å
• c: 11.9439 ± 0.0013 Å
• α: 90°
• β: 98.016 ± 0.008°
• γ: 90°
• Cell volume: 717.56 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0472
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No