Information card for entry 7118764

Structure parameters

• Common name: (Ss)-(+)-N-[(R)-1-Cyano-2-(1?,2?-dicarba-closo-dodecaboranyl)ethyl]-tert-butylsulfinamide
• Chemical name: 21 b (EDM345)
• Formula: C9 H24 B10 N2 O S
• Calculated formula: C9 H24 B10 N2 O S
• SMILES: CC(C)(C)S(=O)N[C@H](C#N)C[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]3%121[BH]18%10[BH]8%103[BH]32%12[BH]6%10([BH]5918)[BH]47%113
• Title of publication: Enantioselective synthesis of adamantylalanine and carboranylalanine and their incorporation into the proteasome inhibitor bortezomib.
• Authors of publication: de Bruin, Gerjan; Mock, Elliot D.; Hoogendoorn, Sascha; van den Nieuwendijk, Adrianus M. C. H.; Mazurek, Jaroslaw; van der Marel, Gijsbert A.; Florea, Bogdan I.; Overkleeft, Herman S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 21
• Pages of publication: 4064 - 4067
• a: 26.2252 ± 0.0015 Å
• b: 6.7734 ± 0.0003 Å
• c: 11.5919 ± 0.0006 Å
• α: 90°
• β: 115.831 ± 0.003°
• γ: 90°
• Cell volume: 1853.37 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No