Information card for entry 1566733

Structure parameters

• Formula: C32 H28 N2 O5 S
• Calculated formula: C32 H28 N2 O5 S
• SMILES: S(=O)(c1oc(nn1)Cc1c(c2cc3c(c4ccccc4)coc3cc2oc1=O)C)Cc1ccc(cc1)C(C)(C)C
• Title of publication: Design, Synthesis, and Biological Evaluation of Novel Psoralen-Based 1,3,4-Oxadiazoles as Potent Fungicide Candidates Targeting Pyruvate Kinase.
• Authors of publication: Dong, Jingyue; Gao, Wei; Li, Kun; Hong, Zeyu; Tang, Liangfu; Han, Lijun; Wang, Zhihong; Fan, Zhijin
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2022
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 3435 - 3446
• a: 7.2319 ± 0.0004 Å
• b: 11.7336 ± 0.0007 Å
• c: 16.6396 ± 0.0012 Å
• α: 102.141 ± 0.006°
• β: 94.257 ± 0.005°
• γ: 104.092 ± 0.005°
• Cell volume: 1327.08 ± 0.15 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No