Information card for entry 1566734

Structure parameters

• Formula: C29 H22 N2 O4 S
• Calculated formula: C29 H22 N2 O4 S
• SMILES: S(c1oc(nn1)Cc1c(=O)oc2c(c1C)cc1c(occ1c1ccccc1)c2)Cc1cc(ccc1)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: 9.6146 ± 0.0003 Å
• b: 15.9025 ± 0.0004 Å
• c: 29.7245 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4544.8 ± 0.2 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No