Information card for entry 2022385

Structure parameters

• Chemical name: 5-Bromo-3-hydroxy-1-methyl-3-(6-oxocyclohex-1-en-1-yl)indolin-2-one
• Formula: C15 H14 Br N O3
• Calculated formula: C15 H14 Br N O3
• SMILES: Brc1cc2C(O)(C3=CCCCC3=O)C(=O)N(c2cc1)C
• 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: 7.896 ± 0.0003 Å
• b: 19.6458 ± 0.0008 Å
• c: 9.1088 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1412.99 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes