Information card for entry 7053819

Structure parameters

• Formula: C10 H8 N2 O
• Calculated formula: C10 H8 N2 O
• SMILES: c1ccn2Cn3cccc3C(=O)c12
• Title of publication: Synthesis and properties of 5,6-dihydrodipyrrolo[1,2-d;2′,1′-g][1,4]diazepin-11-one
• Authors of publication: Johnston, Karen A.; McNab, Hamish
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1703
• a: 7.6509 ± 0.0002 Å
• b: 9.1569 ± 0.0003 Å
• c: 12.0975 ± 0.0004 Å
• α: 102.228 ± 0.002°
• β: 93.332 ± 0.002°
• γ: 99.815 ± 0.002°
• Cell volume: 812.26 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No