Information card for entry 7113302

Structure parameters

• Formula: C12 H19 N5 O
• Calculated formula: C12 H19 N5 O
• SMILES: O=C1NC(c2n(nnn2)C2CCCCC2)CCC1
• 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: 9.9162 ± 0.0003 Å
• b: 11.9389 ± 0.0003 Å
• c: 21.5252 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2548.34 ± 0.13 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No