Information card for entry 1507830

Structure parameters

• Formula: C24 H18 Br N O3 S
• Calculated formula: C24 H18 Br N O3 S
• SMILES: Brc1ccc(/C(=C\C#Cc2ccccc2)C(=O)NS(=O)(=O)c2ccc(cc2)C)cc1
• Title of publication: Three-component assembly of conjugated enyne scaffolds via E-selective olefination of ynals.
• Authors of publication: Cheng, Dong; Ling, Fei; Li, Zexiang; Yao, Weijun; Ma, Cheng
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3146 - 3149
• a: 9.3553 ± 0.0006 Å
• b: 9.9268 ± 0.0006 Å
• c: 11.9942 ± 0.0008 Å
• α: 86.655 ± 0.005°
• β: 81.665 ± 0.005°
• γ: 77.005 ± 0.005°
• Cell volume: 1073.51 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No