Information card for entry 7152434

Structure parameters

• Formula: C22 H16 N2 O2 S
• Calculated formula: C22 H16 N2 O2 S
• SMILES: S1C(OC(=C1C)c1ccc(cc1)C)=C(C#N)C(=O)c1c[nH]c2c1cccc2
• Title of publication: A multicomponent synthetic strategy for two-carbon-tethered 1,3-oxathiole-indole pairs.
• Authors of publication: Liu, Jia-Yan; Zhang, Hao; Feng, Bao-Ming; Jiang, Bo; Wang, Shu-Liang; Tu, Shu-Jiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 26
• Pages of publication: 5036 - 5038
• a: 9.1476 ± 0.0009 Å
• b: 10.5282 ± 0.0011 Å
• c: 19.4696 ± 0.0018 Å
• α: 90°
• β: 103.17 ± 0.001°
• γ: 90°
• Cell volume: 1825.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No