Information card for entry 1553326

Structure parameters

• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: O=C(c1ccc(O)cc1)/C=N/OC
• Title of publication: Bioactive Phenolic Components from the Twigs of Atalantia buxifolia.
• Authors of publication: Chang, Fang-Rong; Li, Pei-Shian; Huang Liu, Rosa; Hu, Hao-Chun; Hwang, Tsong-Long; Lee, Jin-Ching; Chen, Shu-Li; Wu, Yang-Chang; Cheng, Yuan-Bin
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 1534 - 1539
• a: 8.7826 ± 0.0002 Å
• b: 13.1341 ± 0.0004 Å
• c: 16.1714 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1865.4 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No