Information card for entry 2015472

Structure parameters

• Chemical name: N-[(3R)-3-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-methylenebutanoyl]- (1S,2R)-bornane-10,2-sultam 0.15-hydrate
• Formula: C18 H26.302 N4 O5.151 S
• Calculated formula: C18 H26.302 N4 O5.151 S
• Title of publication: Hydrated forms of <i>N</i>-[(3<i>R</i>)-3-(4-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)-2-methylenebutanoyl]-(1<i>S</i>,2<i>R</i>)-bornane-10,2-sultam and its enantiomer
• Authors of publication: Elemes, Yiannis; Muir, Kenneth W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o458 - o460
• a: 12.2857 ± 0.0001 Å
• b: 12.2857 ± 0.0001 Å
• c: 26.1898 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3953.05 ± 0.05 ų
• Cell temperature: 100 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes