Information card for entry 7213368

Structure parameters

• Formula: C11 H19 N3 O3
• Calculated formula: C11 H19 N3 O3
• SMILES: N(C)C(=O)[C@@H]1NC(=O)[C@H](NC(=O)C)CCCC1
• Title of publication: Synthesis and conformational analysis of a dimerising eight-membered lactam dipeptide
• Authors of publication: Derrer, Sam; Davies, John E.; Holmes, Andrew B.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2943
• a: 14.871 ± 0.003 Å
• b: 18.478 ± 0.005 Å
• c: 9.682 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2660.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2018
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.2824
• Weighted residual factors for significantly intense reflections: 0.1399
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.199
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No