Information card for entry 1553601

Structure parameters

• Formula: C26 H22 N4 O5 S
• Calculated formula: C26 H22 N4 O5 S
• SMILES: C(c1c(c2ccccc2s1)OC)(CC=C)/C(=N/Nc1c(cc(cc1)N(=O)=O)N(=O)=O)c1ccccc1
• Title of publication: Applicable β-sulfonium carbanions: facile construction of thiophene derivatives
• Authors of publication: Chen, Dianpeng; Xing, Gangdong; Yao, Jinzhong; Zhou, Hongwei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1042
• a: 26.478 ± 0.002 Å
• b: 8.1615 ± 0.0006 Å
• c: 23.0582 ± 0.0017 Å
• α: 90°
• β: 96.411 ± 0.003°
• γ: 90°
• Cell volume: 4951.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No