Information card for entry 4036301

Structure parameters

• Chemical name: 1-hydroxy-3-phenylurea
• Formula: C7 H8 N2 O2
• Calculated formula: C7 H8 N2 O2
• SMILES: ONC(=O)Nc1ccccc1
• Title of publication: An Experimental and Computational Approach to Understanding the Reactions of Acyl Nitroso Compounds in [4 + 2] Cycloadditions.
• Authors of publication: Chaiyaveij, Duangduan; Batsanov, Andrei S.; Fox, Mark A.; Marder, Todd B.; Whiting, Andrew
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9518 - 9534
• a: 5.3049 ± 0.0004 Å
• b: 5.9648 ± 0.0005 Å
• c: 24.0989 ± 0.0018 Å
• α: 94.598 ± 0.018°
• β: 90.43 ± 0.018°
• γ: 110.027 ± 0.016°
• Cell volume: 713.64 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0546
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No