Information card for entry 7150317

Structure parameters

• Formula: C10 H17 N3 O
• Calculated formula: C10 H17 N3 O
• SMILES: N1=C(N=C(CC=C1)N(C)C)OC(C)C
• Title of publication: Synthesis of 1,3-diazepines and ring contraction to cyanopyrroles.
• Authors of publication: Reisinger, Ales; Bernhardt, Paul V.; Wentrup, Curt
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 246 - 256
• a: 11.185 ± 0.002 Å
• b: 8.1266 ± 0.0004 Å
• c: 12.711 ± 0.003 Å
• α: 90°
• β: 107.343 ± 0.009°
• γ: 90°
• Cell volume: 1102.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No