Information card for entry 4032221

Structure parameters

• Formula: C7 H13 I O5
• Calculated formula: C7 H13 I O5
• SMILES: IC1=C[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]1O.O
• Title of publication: The Synthesis of Certain Phomentrioloxin A Analogues and Their Evaluation as Herbicidal Agents.
• Authors of publication: Taher, Ehab S.; Guest, Prue; Benton, Amanda; Ma, Xinghua; Banwell, Martin G.; Willis, Anthony C.; Seiser, Tobias; Newton, Trevor W.; Hutzler, Johannes
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 211 - 233
• a: 16.8154 ± 0.0008 Å
• b: 4.5652 ± 0.0002 Å
• c: 15.701 ± 0.0008 Å
• α: 90°
• β: 120.592 ± 0.0019°
• γ: 90°
• Cell volume: 1037.53 ± 0.09 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No