Information card for entry 4020537

Structure parameters

• Formula: C12 H13 I O7
• Calculated formula: C12 H13 I O7
• SMILES: I(=O)(OC(=O)C)(OC(=O)C)c1cc(C(OC)=O)ccc1
• 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: 8.0018 ± 0.0003 Å
• b: 8.7268 ± 0.0004 Å
• c: 11.845 ± 0.0005 Å
• α: 91.4834 ± 0.0007°
• β: 107.912 ± 0.0007°
• γ: 114.697 ± 0.0007°
• Cell volume: 703.56 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No