Information card for entry 2207842

Structure parameters

• Chemical name: (2R)-N-{3-[Bis(methylsulfanyl)methylene]aminopropionoyl}bornane-10,2-sultam
• Formula: C16 H26 N2 O3 S3
• Calculated formula: C16 H26 N2 O3 S3
• SMILES: [C@]123CC[C@H](C[C@H]1N(C(=O)CCN=C(SC)SC)S(=O)(=O)C3)C2(C)C
• Title of publication: (2<i>R</i>)-<i>N</i>-{3-[Bis(methylsulfanyl)methyleneamino]propionoyl}bornane-10,2-sultam
• Authors of publication: Dagmara Woźniak; Aneta Szymańska; Artur Sikorski; Antoni Konitz; Tadeusz Lis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o295 - o297
• a: 7.742 ± 0.002 Å
• b: 12.348 ± 0.003 Å
• c: 19.405 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 94 ± 2 K
• Number of distinct elements: 5
• 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: 0.0259
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No