Information card for entry 7117082

Structure parameters

• Common name: 3a
• Chemical name: Thiazolo Pyrone
• Formula: C20 H17 N O2 S
• Calculated formula: C20 H17 N O2 S
• SMILES: s1c2[C@@H](c3ccccc3)[C@H](C(=O)Oc2nc1c1ccccc1)CC
• Title of publication: Oxidative N-heterocyclic carbene catalyzed stereoselective annulation of simple aldehydes and 5-alkenyl thiazolones
• Authors of publication: Li Lin; Yuhong Yang; Mei Wang; Luhao Lai; Yarong Guo; Rui Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8134
• a: 5.7758 ± 0.0005 Å
• b: 20.087 ± 0.0019 Å
• c: 7.3139 ± 0.0006 Å
• α: 90°
• β: 92.951 ± 0.008°
• γ: 90°
• Cell volume: 847.42 ± 0.13 ų
• Cell temperature: 295.3 ± 0.3 K
• Ambient diffraction temperature: 295.3 ± 0.3 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: 0.0748
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No