Information card for entry 4020536

Structure parameters

• Formula: C56 H68 I4 O24
• Calculated formula: C56 H68 I4 O24
• SMILES: I(=O)(=O)c1c(C(=O)OC(C)C)cccc1C(=O)OC(C)C
• Title of publication: Esters of 2-iodoxybenzoic acid (IBX-esters): hypervalent iodine oxidizing reagents with a pseudobenziodoxole structure
• Authors of publication: Viktor V. Zhdankin; Alexey Y. Koposov; Dmitry N. Litvinov; Michael J. Ferguson; Robert McDonald; Thanh Luu; Rik R. Tykwinski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 6484 - 6491
• a: 19.7076 ± 0.0011 Å
• b: 14.2272 ± 0.0008 Å
• c: 23.536 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6599.1 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No