Information card for entry 7220428

Structure parameters

• Formula: C32 H27 N O S2
• Calculated formula: C32 H27 N O S2
• SMILES: N1([C@@H]([C@H]2C(=O)c3c([S]=C2S[C@H]1c1ccc(cc1)C)cccc3)c1ccc(cc1)C)Cc1ccccc1.N1([C@H]([C@@H]2C(=O)c3c([S]=C2S[C@@H]1c1ccc(cc1)C)cccc3)c1ccc(cc1)C)Cc1ccccc1
• Title of publication: Yb(OTf)3 catalysed regioselective synthesis of unusual di- and tri- substituted 3,4-dihydrothiochromeno[3,2-e][1,3]thiazin-5(2H)-one derivatives through a pseudo four-component hetero-Diels-Alder Reaction
• Authors of publication: Khan, Abu Taleb; Mahato, Karuna; Ray Bagdi, Prasanta
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.6518 ± 0.0003 Å
• b: 15.2049 ± 0.0004 Å
• c: 14.9453 ± 0.0004 Å
• α: 90°
• β: 101.788 ± 0.002°
• γ: 90°
• Cell volume: 2591.93 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No