Information card for entry 4029956

Structure parameters

• Formula: C20 H18 N4 O3
• Calculated formula: C20 H18 N4 O3
• SMILES: [O-]N(=NOCc1ccccc1)=NC(=O)c1c[n+](ccc1)Cc1ccccc1
• Title of publication: Direct reaction of amides with nitric oxide to form diazeniumdiolates.
• Authors of publication: Holland, Ryan J.; Klose, John R.; Deschamps, Jeffrey R.; Cao, Zhao; Keefer, Larry K.; Saavedra, Joseph E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9389 - 9393
• a: 18.3109 ± 0.0019 Å
• b: 10.8087 ± 0.0009 Å
• c: 20.0132 ± 0.0016 Å
• α: 90°
• β: 109.785 ± 0.004°
• γ: 90°
• Cell volume: 3727.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No