Information card for entry 2243862

Structure parameters

• Chemical name: Diethyl 2,2-dioxo-4-(thiophen-2-yl)-1-[(thiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate
• Formula: C22 H28 N O6 S3
• Calculated formula: C22 H28 N O6 S3
• Title of publication: Crystal structure and Hirshfeld surface analysis of a pyrrolo-thiazine complex
• Authors of publication: Sribala, R.; Srinivasan, N.; Rajalaksmi, P.; Indumathi, S.; Krishnakumar, R.V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 770 - 774
• a: 10.6886 ± 0.0005 Å
• b: 11.4878 ± 0.0005 Å
• c: 11.8389 ± 0.0006 Å
• α: 76.007 ± 0.001°
• β: 65.584 ± 0.001°
• γ: 63.213 ± 0.001°
• Cell volume: 1178.87 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0509
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes