Information card for entry 7118765

Structure parameters

• Common name: (Rs)-(+)-N-[(S)-1-Cyano-2-(1?,2?-dicarba-closo-dodecaboranyl)ethyl]-tert-butylsulfinamide
• Chemical name: 22 (EDM371)
• Formula: C9 H26 B10 N2 O2 S
• Calculated formula: C9 H26 B10 N2 O2 S
• 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: 6.7451 ± 0.0003 Å
• b: 11.1419 ± 0.0006 Å
• c: 26.4844 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1990.39 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1468
• 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: Yes
• Has Fobs: No