Information card for entry 4024252

Structure parameters

• Formula: C21 H23 N3
• Calculated formula: C21 H23 N3
• SMILES: [nH]1c2ccccc2c2c1C(NCC2)c1c(N2CCCC2)cccc1
• Title of publication: Facile Formation of Cyclic Aminals through a Brønsted Acid-Promoted Redox Process
• Authors of publication: Chen Zhang; Sandip Murarka; Daniel Seidel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 419 - 422
• a: 12.0629 ± 0.0015 Å
• b: 12.869 ± 0.0016 Å
• c: 10.6925 ± 0.0013 Å
• α: 90°
• β: 91.566 ± 0.002°
• γ: 90°
• Cell volume: 1659.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0933
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No