Information card for entry 2022721

Structure parameters

• Chemical name: 3,3'-(Phenylmethylene)bis(1-ethyl-3,4-dihydro-1<i>H</i>-2,1-benzothiazine-2,2,4-trione)
• Formula: C27 H26 N2 O6 S2
• Calculated formula: C27 H26 N2 O6 S2
• Title of publication: 3,3'-(Phenyl-methyl-ene)bis-(1-ethyl-3,4-di-hydro-1<i>H</i>-2,1-benzo-thia-zine-2,2,4-trione): single-crystal X-ray diffraction study, quantum-chemical calculations and Hirshfeld surface analysis.
• Authors of publication: Shyshkina, Mariia O.; Lega, Dmitry A.; Shemchuk, Liudmyla M.; Starchikova, Irina L.; Shemchuk, Leonid A.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 349 - 355
• a: 11.7125 ± 0.0004 Å
• b: 18.404 ± 0.0006 Å
• c: 12.8601 ± 0.0005 Å
• α: 90°
• β: 108.613 ± 0.003°
• γ: 90°
• Cell volume: 2627.09 ± 0.17 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: 0.0754
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes