Information card for entry 4025513

Structure parameters

• Formula: C14 H18 Br N O S
• Calculated formula: C14 H18 Br N O S
• SMILES: Brc1ccc([C@@H](SC(=O)NCCCC)C=C)cc1
• Title of publication: Iridium-Catalyzed Enantioselective Allylic Substitution of O-Allyl Carbamothioates
• Authors of publication: Qing-Long Xu; Wen-Bo Liu; Li-Xin Dai; Shu-Li You
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4615 - 4618
• a: 11.119 ± 0.005 Å
• b: 5.023 ± 0.002 Å
• c: 14.212 ± 0.007 Å
• α: 90°
• β: 93.008 ± 0.01°
• γ: 90°
• Cell volume: 792.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No