Information card for entry 7113301

Structure parameters

• Formula: C10 H18 N5 O1.5
• Calculated formula: C10 H18 N5 O1.5
• SMILES: O.c1(C2CCCC(=O)N2)n(C(C)(C)C)nnn1
• Title of publication: Ugi 4-CR Synthesis of γ- and δ-Lactams providing new access to diverse enzyme interactions, a PDB analysis.
• Authors of publication: Boltjes, André; Liao, George P.; Zhao, Ting; Herdtweck, Eberhardt; Dömling, Alexander
• Journal of publication: MedChemComm
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 949 - 952
• a: 26.6036 ± 0.0006 Å
• b: 6.3028 ± 0.0001 Å
• c: 15.4666 ± 0.0003 Å
• α: 90°
• β: 109.781 ± 0.0009°
• γ: 90°
• Cell volume: 2440.37 ± 0.08 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.0385
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No