Information card for entry 7117234

Structure parameters

• Formula: C27 H18 Br N3 O
• Calculated formula: C27 H18 Br N3 O
• SMILES: Brc1ccc(cc1)C(=O)N1C=Cc2ccccc2[C@]1(C#N)[C@@H](c1ccccc1)C(=C)C#N
• Title of publication: Stereoselective synthesis of organosulfur compounds incorporating N-aromatic heterocyclic motifs and quaternary carbon centers via a sulfa-Michael triggered tandem reaction
• Authors of publication: Tianyou Qin; Lu Cheng; Sean Xiao-An Zhang; Weiwei Liao
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9714
• a: 8.1413 ± 0.0016 Å
• b: 13.747 ± 0.003 Å
• c: 10.606 ± 0.002 Å
• α: 90°
• β: 108.05 ± 0.03°
• γ: 90°
• Cell volume: 1128.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1771
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No