Information card for entry 2022384

Structure parameters

• Chemical name: 1-Ethyl-3-hydroxy-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one
• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• Title of publication: Synthesis, spectroscopic investigation, crystal structure analysis, quantum chemical study, biological activity and molecular docking of three isatin derivatives
• Authors of publication: Bargavi, Srinivasan; Gouthaman, Siddan; Sugunalakshmi, Madurai; Lakshmi, Srinivasakannan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• a: 8.9227 ± 0.0006 Å
• b: 12.8741 ± 0.0006 Å
• c: 12.5994 ± 0.0008 Å
• α: 90°
• β: 93.897 ± 0.003°
• γ: 90°
• Cell volume: 1443.97 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes