Information card for entry 7213367

Structure parameters

• Formula: C8 H12 N4 O2
• Calculated formula: C8 H12 N4 O2
• SMILES: OC[C@@H]1NC(=O)[C@H](N=N#N)CCC=C1
• 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: 12.033 ± 0.002 Å
• b: 12.768 ± 0.001 Å
• c: 6.244 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 959.3 ± 0.4 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: 0.1165
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections: 0.1892
• Weighted residual factors for significantly intense reflections: 0.1309
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No