Information card for entry 7220427

Structure parameters

• Formula: C23 H15 Cl2 N O S2
• Calculated formula: C23 H15 Cl2 N O S2
• SMILES: c12ccccc1C(=O)C1=C(S2)S[C@@H](c2c(cccc2)Cl)N[C@@H]1c1c(cccc1)Cl.c12ccccc1C(=O)C1=C(S2)S[C@H](c2c(cccc2)Cl)N[C@H]1c1c(cccc1)Cl
• 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: 10.2935 ± 0.0007 Å
• b: 10.5264 ± 0.0009 Å
• c: 10.7561 ± 0.0009 Å
• α: 84.384 ± 0.007°
• β: 66.574 ± 0.007°
• γ: 76.989 ± 0.006°
• Cell volume: 1041.9 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No