Information card for entry 2008579

Structure parameters

• Chemical name: (1R,2R,3S,4S,5S,6S)-exo-3-[(S)-1,2-dibenzyloxyethyl]-exo-2-cyano-endo-6- hydroxy-exo-5-iodobicyclo[2.2.1]heptane-endo-2-carboxylic Acid Lactone.
• Formula: C25 H24 I N O4
• Calculated formula: C25 H24 I N O4
• SMILES: I[C@H]1[C@@H]2[C@H]([C@]3([C@H]([C@@H]1OC3=O)C2)C#N)[C@H](OCc1ccccc1)COCc1ccccc1
• Title of publication: (1<i>R</i>,2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>S</i>)-<i>exo</i>-2-Cyano-<i>exo</i>-3-[(<i>S</i>)-1,2-dibenzyloxyethyl]-<i>exo</i>-5-iodobicyclo[2.2.1]heptane-<i>endo</i>-2,6-carbolactone
• Authors of publication: Alías, Miriam; Buñuel, Elena; Cativiela, Carlos; Díaz-de-Villegas, María D.; Gálvez, José A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 1009 - 1012
• a: 6.425 ± 0.001 Å
• b: 7.895 ± 0.001 Å
• c: 21.883 ± 0.002 Å
• α: 90°
• β: 95.5 ± 0.01°
• γ: 90°
• Cell volume: 1104.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No