Information card for entry 2023021

Structure parameters

• Chemical name: 1-(4-Methylbenzyl)indoline-2,3-dione
• Formula: C16 H13 N O2
• Calculated formula: C16 H13 N O2
• Title of publication: Crystal structure, Hirshfeld surface analysis, crystal voids, inter-action energy calculations and energy frameworks, and DFT calculations of 1-(4-methyl-benz-yl)in-do-line-2,3-dione.
• Authors of publication: Rharmili, Nohaila; Abdellaoui, Omar; Ouazzani Chahdi, Fouad; Mague, Joel T.; Hökelek, Tuncer; Mazzah, Ahmed; Kandri Rodi, Youssef; Sebbar, Nada Kheira
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 232 - 239
• a: 6.6126 ± 0.0004 Å
• b: 4.868 ± 0.0003 Å
• c: 38.924 ± 0.002 Å
• α: 90°
• β: 94.118 ± 0.002°
• γ: 90°
• Cell volume: 1249.73 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes