Information card for entry 2241267

Structure parameters

• Common name: I
• Chemical name: <i>rac</i>-3-[2,3-Bis(phenylsulfanyl)-3<i>H</i>-indol-3-yl]propanoic acid
• Formula: C23 H19 N O2 S2
• Calculated formula: C23 H19 N O2 S2
• SMILES: S(C1=Nc2c(C1(Sc1ccccc1)CCC(=O)O)cccc2)c1ccccc1
• Title of publication: Crystal structure of <i>rac</i>-3-[2,3-bis(phenylsulfanyl)-3<i>H</i>-indol-3-yl]propanoic acid
• Authors of publication: Noland, Wayland E.; Brown, Christopher D.; Bisel, Amanda M.; Schneerer, Andrew K.; Tritch, Kenneth J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1414 - 1417
• a: 9.6498 ± 0.0012 Å
• b: 9.861 ± 0.0012 Å
• c: 10.8812 ± 0.0013 Å
• α: 87.626 ± 0.001°
• β: 79.331 ± 0.001°
• γ: 76.022 ± 0.001°
• Cell volume: 987.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes