Information card for entry 4022501

Structure parameters

• Formula: C18 H26 O7
• Calculated formula: C18 H26 O7
• SMILES: O1[C@@]2(O[C@H]3C=C(C(=O)OC)C[C@@H](O)[C@@H]3O[C@]32OCCCC3)CCCC1
• Title of publication: Conversion of (-)-3-Dehydroshikimic Acid into Derivatives of the (+)-Enantiomer
• Authors of publication: Martin G. Banwell; Alison J. Edwards; Michael Essers; Katrina A. Jolliffe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6839 - 6841
• a: 5.9734 ± 0.0001 Å
• b: 17.1311 ± 0.0004 Å
• c: 9.0637 ± 0.0002 Å
• α: 90°
• β: 108.768 ± 0.001°
• γ: 90°
• Cell volume: 878.18 ± 0.03 ų
• Cell temperature: 200 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections included in the refinement: 0.0354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0511
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No