Information card for entry 4032077

Structure parameters

• Formula: C17 H22 O4
• Calculated formula: C17 H22 O4
• SMILES: O[C@@H]1C(=C[C@@H](O)[C@@H](OC)[C@@H]1O)/C=C\c1cc(cc(c1)C)C
• 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: 4.5847 ± 0.0002 Å
• b: 11.7037 ± 0.0005 Å
• c: 29.754 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.54 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections: 0.1509
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No