Information card for entry 8107674

Structure parameters

• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: O=C(c1ccccc1)CCN1C(=O)c2ccccc2C1=O
• Title of publication: Synthesis and crystal structure of 2-(3-oxo-3-phenylpropyl)isoindoline-1,3-dione, C17H13NO3
• Authors of publication: Shi, Ju-Mei; Hao, Yong-Jia; Xu, Lian-Hua; Zhou, Ying; Wang, Hua-Bin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 6
• Pages of publication: 1107 - 1108
• a: 9.5306 ± 0.0002 Å
• b: 6.1971 ± 0.0002 Å
• c: 23.3849 ± 0.0007 Å
• α: 90°
• β: 101.445 ± 0.003°
• γ: 90°
• Cell volume: 1353.7 ± 0.07 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No