Information card for entry 2023146

Structure parameters

• Chemical name: 2-(Bromomethyl)-3-methyl-1-(phenylsulfonyl)-1<i>H</i>-indole
• Formula: C16 H14 Br N O2 S
• Calculated formula: C16 H14 Br N O2 S
• Title of publication: The crystal structures and Hirshfeld surface analysis of three new bromo-substituted 3-methyl-1-(phenylsulfonyl)-1H-indole derivatives
• Authors of publication: Madhan, S.; NizamMohideen, M.; Harikrishnan, K.; MohanaKrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 682 - 690
• a: 7.979 ± 0.006 Å
• b: 11.1 ± 0.008 Å
• c: 17.54 ± 0.014 Å
• α: 90°
• β: 99.04 ± 0.03°
• γ: 90°
• Cell volume: 1534 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0771
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No