Information card for entry 2228677

Structure parameters

• Chemical name: 2-iminiumyl-1,3-diazepane-4-carboxylate
• Formula: C6 H11 N3 O2
• Calculated formula: C6 H11 N3 O2
• SMILES: [O-]C(=O)[C@H]1[NH+]=C(NCCC1)N
• Title of publication: 2-Iminiumyl-1,3-diazepane-4-carboxylate
• Authors of publication: Yang, Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o10
• a: 6.174 ± 0.0003 Å
• b: 8.7979 ± 0.0005 Å
• c: 14.2036 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 771.51 ± 0.07 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: 0.0519
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes