Information card for entry 2241016

Structure parameters

• Chemical name: 3-Ethnyl-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole
• Formula: C17 H13 N O2 S
• Calculated formula: C17 H13 N O2 S
• SMILES: c12ccccc1c(c(C)n2S(=O)(=O)c1ccccc1)C#C
• Title of publication: Crystal structures of three indole derivatives: 3-ethnyl-2-methyl-1-phenylsulfonyl-1<i>H</i>-indole, 4-phenylsulfonyl-3<i>H</i>,4<i>H</i>-cyclopenta[<i>b</i>]indol-1(2<i>H</i>)-one and 1-{2-[(<i>E</i>)-2-(5-chloro-2-nitrophenyl)ethenyl]-1-phenylsulfonyl-1<i>H</i>-indol-3-yl}ethan-1-one chloroform monosolvate
• Authors of publication: Gopinath, S.; Sethusankar, K.; Ramalingam, Bose Muthu; Mohanakrishnan, Arasambattu K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1036 - 1041
• a: 12.1786 ± 0.0005 Å
• b: 10.2422 ± 0.0005 Å
• c: 12.6306 ± 0.0005 Å
• α: 90°
• β: 113.082 ± 0.002°
• γ: 90°
• Cell volume: 1449.36 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes