Information card for entry 4030122

Structure parameters

• Formula: C21 H22 Br N O5 S
• Calculated formula: C21 H22 Br N O5 S
• SMILES: Brc1ccc(OC)cc1/C=C/C(=C/C(=O)OCC)NS(=O)(=O)c1ccc(cc1)C
• Title of publication: Regio- and stereoselective synthesis of 2-amino-dienes via decarboxylative amination of 4-(ethoxycarbonyl)-2,3-allenols by TsNCO.
• Authors of publication: Wu, Lijun; Huang, Hui; Liang, Yun; Cheng, Pi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11264 - 11269
• a: 10.5808 ± 0.0005 Å
• b: 10.1713 ± 0.0004 Å
• c: 19.4113 ± 0.0008 Å
• α: 90°
• β: 92.635 ± 0.004°
• γ: 90°
• Cell volume: 2086.84 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No