Information card for entry 7222166

Structure parameters

• Formula: C18 H17 N O5 S
• Calculated formula: C18 H17 N O5 S
• SMILES: S(=O)(=O)(n1ccc(c1)c1oc(cc1C(=O)OC)C)c1ccc(C)cc1
• Title of publication: Selective synthesis of 2,5-disubstituted furan-3-carboxylates and the isomeric 2,4-disubstituted furan-3-carboxylates
• Authors of publication: chen, panpan; Meng, Yinggao; Yang, Qinghua; Wu, Jie; Xiao, Yuanyuan; Gorja, Dhilli Rao; Song, Chuanjun; Chang, Junbiao
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.6539 ± 0.0017 Å
• b: 8.7824 ± 0.0018 Å
• c: 12.894 ± 0.003 Å
• α: 100.9 ± 0.03°
• β: 90.99 ± 0.03°
• γ: 107.77 ± 0.03°
• Cell volume: 913.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1873
• Residual factor for significantly intense reflections: 0.1601
• Weighted residual factors for significantly intense reflections: 0.3531
• Weighted residual factors for all reflections included in the refinement: 0.3724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No