Information card for entry 1519291

Structure parameters

• Formula: C28 H32 N2 O11 S
• Calculated formula: C28 H32 N2 O11 S
• SMILES: c1(ccccc1)[C@]12[C@H](C[C@]([C@@H]([C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(N(C1=O)C)S2)C#N
• Title of publication: 5-Cyano-2-methyl-4-phenyl-1-(5,6,7-tris(acetoxy)-2,10-dioxa-3,9-dioxa-undeca- 4-yl)-2-aza-7-thiabicyclo[2.2.1]heptane-3-one
• Authors of publication: Light, Mark E.; Jimenez, J. L.; Hursthouse, Michael B.; Cintas, P.; Babiano, R.; Avalos, M.; Arevalo, M. J.; Palacios, J. C.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 117
• a: 10.9877 ± 0.0007 Å
• b: 11.9703 ± 0.0008 Å
• c: 22.4663 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2954.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.3088
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No