Information card for entry 2012889

Structure parameters

• Chemical name: Diethyl {3-[β-(4-bromophenyl)vinyl]-N-phenylsulfonyl-indol-2-ylmethyl}phosphonate
• Formula: C27 H27 Br N O5 P S
• Calculated formula: C27 H27 Br N O5 P S
• SMILES: Brc1ccc(/C=C/c2c(n(S(=O)(=O)c3ccccc3)c3c2cccc3)CP(=O)(OCC)OCC)cc1
• Title of publication: Diethyl {3-[β-(2,4-dichlorophenyl)vinyl]-<i>N</i>-(phenylsulfonyl)indol-2-ylmethyl}phosphonate and diethyl {3-[β-(4-bromophenyl)vinyl]-<i>N</i>-(phenylsulfonyl)indol-2-ylmethyl}phosphonate
• Authors of publication: Sethu Sankar, K.; Kannadasan, S.; Velmurugan, D.; Srinivasan, P. C.; Moon, Jib-Kim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o450 - o454
• a: 16.837 ± 0.001 Å
• b: 8.323 ± 0.001 Å
• c: 19.611 ± 0.001 Å
• α: 90°
• β: 104.11 ± 0.01°
• γ: 90°
• Cell volume: 2665.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.136
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes