Information card for entry 2243759

Structure parameters

• Chemical name: 2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
• Formula: C22 H22 Cl N3 O4 S
• Calculated formula: C22 H22 Cl N3 O4 S
• Title of publication: 2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis
• Authors of publication: Shyshkina, Mariia O.; Lega, Dmitry A.; Goryachiy, Volodymyr D.; Shemchuk, Ludmila M.; Levashov, Dmitriy V.; Shemchuk, Leonid A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 294 - 297
• a: 8.6739 ± 0.0005 Å
• b: 10.549 ± 0.0005 Å
• c: 12.4021 ± 0.0008 Å
• α: 91.351 ± 0.004°
• β: 101.065 ± 0.005°
• γ: 97.235 ± 0.004°
• Cell volume: 1103.51 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1088
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2318
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes