Information card for entry 1569597

Structure parameters

• Formula: C11 H9 N O3 S2
• Calculated formula: C11 H9 N O3 S2
• SMILES: S(N1C(=O)c2c(C1=O)cccc2)C(=S)OCC
• Title of publication: Synthetic exploration of electrophilic xanthylation via powerful N-xanthylphthalimides
• Authors of publication: Wang, Shuo; Yang, Liuqing; Liang, Fangcan; Zhong, Yu; Liu, Xueru; Wang, Qingling; Zhu, Dianhu
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 9197 - 9206
• a: 10.3474 ± 0.0008 Å
• b: 14.353 ± 0.001 Å
• c: 8.148 ± 0.0006 Å
• α: 90°
• β: 99.271 ± 0.004°
• γ: 90°
• Cell volume: 1194.3 ± 0.15 ų
• Cell temperature: 260 K
• Ambient diffraction temperature: 260 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No