Information card for entry 7152835

Structure parameters

• Formula: C16 H20 N2 O
• Calculated formula: C16 H20 N2 O
• SMILES: O=C1N[C@@H]2[C@@H](C1)C[C@@H]1N(CCC1)[C@H]2c1ccccc1.O=C1N[C@H]2[C@H](C1)C[C@H]1N(CCC1)[C@@H]2c1ccccc1
• Title of publication: Stereoselective synthesis of N-heterocycles through amine addition to nitroalkenes.
• Authors of publication: Gautam, Lekh Nath; Wang, Qiaoyi; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 1917 - 1920
• a: 5.7374 ± 0.0005 Å
• b: 15.8715 ± 0.0013 Å
• c: 15.0804 ± 0.0013 Å
• α: 90°
• β: 96.019 ± 0.001°
• γ: 90°
• Cell volume: 1365.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0653
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No