Information card for entry 7151561

Structure parameters

• Formula: C13 H20 N2 O3
• Calculated formula: C13 H20 N2 O3
• SMILES: N12[C@@H](CCCC2=O)[C@H]2CN(C[C@@H](C1)C2)C(=O)OC
• Title of publication: Synthesis of sparteine-like chiral diamines and evaluation in the enantioselective lithiation‒substitution of N-(tert-butoxycarbonyl)pyrrolidine
• Authors of publication: Jean-Paul R. Hermet; David W. Porter; Michael J. Dearden; Justin R. Harrison; Tobias Koplin; Peter O'Brien; Jérôme Parmene; Vladimir Tyurin; Adrian C. Whitwood; John Gilday; Neil M. Smith
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 22
• Pages of publication: 3977 - 3988
• a: 7.9103 ± 0.0004 Å
• b: 9.9556 ± 0.0005 Å
• c: 15.8702 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1249.81 ± 0.11 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 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 all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No