Information card for entry 8101109

Structure parameters

• Formula: C26 H42 I2 N4 O8
• Calculated formula: C26 H42 I2 N4 O8
• SMILES: IC[C@H]1[C@@H]2[C@H]([C@@H]3N(N4[C@@H](N(N13)C(=O)OC(C)(C)C)[C@H]1[C@@H]([C@@H]4CI)OC(O1)(C)C)C(=O)OC(C)(C)C)OC(O2)(C)C
• Title of publication: Crystal structure of (1S,2R,3R,5aR,6S,7R,8R,10aR)-5,10-di-(tert-butoxycarbonyl)- 3,8-di-(iodomethyl)-1,2:6,7-di-isopropylidenedioxy-perhydro-dipyrrolo [1,2-b:1,2-e]-1,2,4,5-tetrazine, C~26~H~42~I~2~N~4~O~8~
• Authors of publication: Henkel, Sonja; Shaw, Duncan; Dong, Han-Qing; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 4
• Pages of publication: 613 - 615
• a: 14.742 ± 0.002 Å
• b: 21.389 ± 0.003 Å
• c: 22.688 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7153.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1058
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No