Information card for entry 2206863

Structure parameters

• Chemical name: {N,N-Bis[3-(phenylysulfanyl)-1-(phenylsulfonyl)indol-2- ylmethyl]amino}acetaldehyde dimethyl acetal
• Formula: C46 H38 N3 O6 S4
• Calculated formula: C46 H38 N3 O6 S4
• SMILES: COC(CN(CC1=C(Sc2ccccc2)c2c(N1S(c1ccccc1)(=O)=O)cccc2)CC1=C(Sc2ccccc2)c2c(N1S(c1ccccc1)(=O)=O)cccc2)OC
• Title of publication: {<i>N</i>,<i>N</i>-Bis[3-(phenylysulfanyl)-1-(phenylsulfonyl)indol-2-ylmethyl]amino}acetaldehyde dimethyl acetal
• Authors of publication: M. Yogavel; D. Velmurugan; P. C. Srinivasan; H.-K. Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3205 - o3207
• a: 10.7146 ± 0.0001 Å
• b: 23.8939 ± 0.0001 Å
• c: 16.8782 ± 0.0003 Å
• α: 90°
• β: 91.846 ± 0.001°
• γ: 90°
• Cell volume: 4318.81 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1631
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No