Information card for entry 2242330

Structure parameters

• Chemical name: 7-Methyl-5-[(4-methylbenzene)sulfonyl]-2<i>H</i>,5<i>H</i>-[1,3]dioxolo[4,5-<i>f</i>]indole
• Formula: C17 H15 N O4 S
• Calculated formula: C17 H15 N O4 S
• SMILES: C1Oc2c(cc3c(cn(c3c2)S(=O)(=O)c2ccc(cc2)C)C)O1
• Title of publication: 7-Methyl-5-[(4-methylbenzene)sulfonyl]-2<i>H</i>,5<i>H</i>-[1,3]dioxolo[4,5-<i>f</i>]indole: crystal structure and Hirshfeld analysis
• Authors of publication: Ali, Akbar; Zukerman-Schpector, Julio; Weber Paixão, Márcio; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 184 - 188
• a: 15.2673 ± 0.0013 Å
• b: 12.5337 ± 0.0009 Å
• c: 17.6096 ± 0.0015 Å
• α: 90°
• β: 112.628 ± 0.003°
• γ: 90°
• Cell volume: 3110.3 ± 0.4 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes