Information card for entry 8101739

Structure parameters

• Chemical name: (R,R,R~S~;S,S,S~S~) 4-bromobenzylsulfinylacetic acid N,N-bis-1-(phenylethyl)amide
• Formula: C24 H24 Br N O2 S
• Calculated formula: C24 H24 Br N O2 S
• SMILES: Brc1ccc(S(=O)CC(=O)N([C@H](C)c2ccccc2)[C@H](C)c2ccccc2)cc1.Brc1ccc(S(=O)CC(=O)N([C@@H](C)c2ccccc2)[C@@H](C)c2ccccc2)cc1
• Title of publication: Crystal structure of (R,R,R~S~;S,S,S~S~)-4-bromobenzyl-sulfinylacetic acid N,N-bis-1-(phenylethyl)amide, C~24~H~24~BrNO~2~S
• Authors of publication: Jablonska-Pikus, T.; Kosior, J.; Kurys, K.; Koziol, A. E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 175 - 176
• a: 12.388 ± 0.002 Å
• b: 19.225 ± 0.003 Å
• c: 18.534 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4414 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1669
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No