Information card for entry 1507472

Structure parameters

• Formula: C18 H24 N4 O
• Calculated formula: C18 H24 N4 O
• SMILES: c1(ccnc(c1)c1ccc(N)cc1NC(=O)C(C)(C)C)N(C)C
• Title of publication: Selective Monoacylation of a Diamine Using Intramolecular Delivery by a DMAP Unit
• Authors of publication: Kelly, T. Ross; Cavero, Marta
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 16
• Pages of publication: 2653
• a: 32.285 ± 0.004 Å
• b: 6.4839 ± 0.0009 Å
• c: 18.619 ± 0.002 Å
• α: 90°
• β: 117.533 ± 0.002°
• γ: 90°
• Cell volume: 3456.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No