Information card for entry 7159138

Structure parameters

• Formula: C20 H19 N O3 S
• Calculated formula: C20 H19 N O3 S
• SMILES: c1ccccc1C(=O)/C=C1/N(c2ccccc2)C(CS1)CC(=O)OC
• Title of publication: Access to thiazoline and spiro[indoline-3,3'-thiophene] scaffolds <i>via</i> a formal [3 + 2] annulation reaction of crotonate-derived sulfur ylides and β-ketothioamides.
• Authors of publication: Zheng, Jing; Gu, Hong; Chen, Qinfang; Yang, Weiran
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 10
• Pages of publication: 2069 - 2080
• a: 9.424 ± 0.004 Å
• b: 9.886 ± 0.004 Å
• c: 10.482 ± 0.004 Å
• α: 69.255 ± 0.012°
• β: 76.26 ± 0.014°
• γ: 89.585 ± 0.014°
• Cell volume: 883.9 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1548
• 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