Information card for entry 4034355

Structure parameters

• Formula: C22 H12 Cl N S3
• Calculated formula: C22 H12 Cl N S3
• SMILES: N1(c2c3c(sc2Sc2sc4c(c12)cccc4)cccc3)c1ccc(Cl)cc1
• Title of publication: Game of Isomers: Bifurcation in the Catalytic Formation of Bis[1]benzothieno[1,4]thiazines with Conformation-Dependent Electronic Properties.
• Authors of publication: Schneeweis, Arno P. W.; Hauer, Simone T.; Lopez, Daniel A.; von Dressler, Björn; Reiss, Guido J.; Müller, Thomas J J
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5582 - 5595
• a: 9.7001 ± 0.0007 Å
• b: 10.8001 ± 0.0008 Å
• c: 18.1902 ± 0.0013 Å
• α: 90°
• β: 93.173 ± 0.007°
• γ: 90°
• Cell volume: 1902.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No