Information card for entry 1560813

Structure parameters

• Formula: C10 H18 N2 O
• Calculated formula: C10 H18 N2 O
• SMILES: O=C1C[C@H](N[C@@H]2N1C[C@H](CC2)C)C.O=C1C[C@@H](N[C@H]2N1C[C@@H](CC2)C)C
• Title of publication: Enantioselective hydrogenation of annulated arenes: controlled formation of multiple stereocenters in adjacent rings
• Authors of publication: Wiesenfeldt, Mario P.; Moock, Daniel; Paul, Daniel; Glorius, Frank
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 5611 - 5615
• a: 9.8352 ± 0.0005 Å
• b: 9.3209 ± 0.0004 Å
• c: 11.4836 ± 0.0006 Å
• α: 90°
• β: 108.743 ± 0.003°
• γ: 90°
• Cell volume: 996.91 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No