Information card for entry 1553033

Structure parameters

• Formula: C21 H28 N4 O
• Calculated formula: C21 H28 N4 O
• SMILES: O=C1N(N(Cc2ccccc2)[C@H](C1)C(C)(C)C)c1c(N(C)C)ccnc1
• Title of publication: Enantioselective allylic amination of MBH carbonates catalyzed by novel chiral 4-dialkylaminopyridine catalysts
• Authors of publication: Ma, Gaoyuan; Sibi, Mukund P.
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 10
• Pages of publication: 1152
• a: 13.204 ± 0.0002 Å
• b: 13.204 ± 0.0002 Å
• c: 11.5028 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1736.78 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No