Information card for entry 7113299

Structure parameters

• Formula: C13 H23 N5 O
• Calculated formula: C13 H23 N5 O
• SMILES: O=C1NC(c2n(nnn2)C(C)(C)CC(C)(C)C)CC1
• 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: 9.0724 ± 0.0002 Å
• b: 11.4713 ± 0.0003 Å
• c: 13.9904 ± 0.0003 Å
• α: 90°
• β: 100.651 ± 0.0013°
• γ: 90°
• Cell volume: 1430.93 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No