Information card for entry 1513440

Structure parameters

• Chemical name: N,N-dimethyl-4-(6-methylmorpholin-3-yl)aniline
• Formula: C13 H20 N2 O
• Calculated formula: C13 H20 N2 O
• SMILES: O1[C@H](CN[C@H](c2ccc(N(C)C)cc2)C1)C.O1[C@@H](CN[C@@H](c2ccc(N(C)C)cc2)C1)C
• Title of publication: SnAP Reagents for the Synthesis of Piperazines and Morpholines.
• Authors of publication: Luescher, Michael U.; Vo, Cam-Van T; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1236 - 1239
• a: 9.62 ± 0.002 Å
• b: 6.3559 ± 0.0012 Å
• c: 20.787 ± 0.004 Å
• α: 90°
• β: 107.642 ± 0.008°
• γ: 90°
• Cell volume: 1211.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No