Information card for entry 2022839

Structure parameters

• Chemical name: 3-(Bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[<i>d</i>][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1<i>H</i>-indole chloroform 0.585-solvate
• Formula: C24.58 H17.58 Br3 Cl1.75 N2 O6 S
• Calculated formula: C24.585 H17.585 Br3 Cl1.755 N2 O6 S
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-(bromomethyl)-2-[1,2-dibromo-2-(6-nitrobenzo[d][1,3]dioxol-5-yl)ethyl]-1-(phenylsulfonyl)-1H-indole chloroform 0.585-solvate
• Authors of publication: Achyuta, Nagaraj; Kanagasabai, Somarathinam; Vinayagam, Pavunkumar; Mohanakrishnan, Arasambattu K.; Gautham, Namasivayam; Gunasekaran, Krishnasamy
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• a: 10.0987 ± 0.0003 Å
• b: 12.2744 ± 0.0004 Å
• c: 12.4842 ± 0.0005 Å
• α: 99.448 ± 0.003°
• β: 110.701 ± 0.003°
• γ: 100.696 ± 0.003°
• Cell volume: 1377.27 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes