Information card for entry 7150365

Structure parameters

• Common name: 4-Diethylamino-1,5-dihydro-(1,3)diazepin-2-one
• Chemical name: 4-Diethylamino-1,5-dihydro-[1,3]diazepin-2-one
• Formula: C9 H15 N3 O
• Calculated formula: C9 H15 N3 O
• SMILES: C1(=O)NC=CCC(=N1)N(CC)CC
• Title of publication: 1H-1,3-diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenes.
• Authors of publication: Reisinger, Ales; Koch, Rainer; Bernhardt, Paul V.; Wentrup, Curt
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1227 - 1238
• a: 7.607 ± 0.002 Å
• b: 8.04 ± 0.002 Å
• c: 8.369 ± 0.001 Å
• α: 96.79 ± 0.02°
• β: 98.36 ± 0.03°
• γ: 104.7 ± 0.02°
• Cell volume: 483.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No