Information card for entry 1545226

Structure parameters

• Formula: C20 H32 N4 O4
• Calculated formula: C20 H32 N4 O4
• SMILES: O=C1N(C)c2nc(n(c2C(=O)N1C)CC(=O)O)CCCCCCCCCCC
• Title of publication: Iron-Catalyzed C-H Alkylation of Heterocyclic C-H Bonds.
• Authors of publication: Babu, Kaki Raveendra; Zhu, Nengbo; Bao, Hongli
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 46 - 49
• a: 48.988 ± 0.004 Å
• b: 4.6745 ± 0.0005 Å
• c: 18.3827 ± 0.0017 Å
• α: 90°
• β: 99.987 ± 0.009°
• γ: 90°
• Cell volume: 4145.7 ± 0.7 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 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: 0.1184
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No