Information card for entry 7112379

Structure parameters

• Formula: C19 H20 Br N O2 S2
• Calculated formula: C19 H20 Br N O2 S2
• SMILES: Brc1ccc([C@H]2[C@@]3(SC(=S)N(C3=O)C(C)C)[C@@H](C=CC2)CC=O)cc1
• Title of publication: Aminocatalyzed asymmetric Diels-Alder reaction of 2,4-dienals and rhodanine/hydantoin derivatives.
• Authors of publication: Zhu, Kailong; Huang, Huicai; Wu, Wenbin; Wei, Yuan; Ye, Jinxing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 21
• Pages of publication: 2157 - 2159
• a: 9.9067 ± 0.0013 Å
• b: 9.1539 ± 0.0013 Å
• c: 10.995 ± 0.0015 Å
• α: 90°
• β: 106.318 ± 0.002°
• γ: 90°
• Cell volume: 956.9 ± 0.2 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: 0.0329
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No