Information card for entry 7114329

Structure parameters

• Chemical name: 4,5-Dihydroxy-7-oxa-bicyclo[4.1.0]hept-2-ene-3-carboxylic acid methyl ester
• Formula: C8 H10 O5
• Calculated formula: C8 H10 O5
• SMILES: [C@@H]1(O)[C@@H](O)[C@H]2O[C@H]2C=C1C(=O)OC
• Title of publication: Cyclohexadiene-trans-diols as versatile starting material in natural product synthesis: short and efficient synthesis of iso-crotepoxide and ent-senepoxide
• Authors of publication: Lorbach, Volker; Franke, Dirk; Nieger, Martin; Müller, Michael
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 494
• a: 8.614 ± 0.0002 Å
• b: 4.5655 ± 0.0001 Å
• c: 11.0991 ± 0.0004 Å
• α: 90°
• β: 112.515 ± 0.002°
• γ: 90°
• Cell volume: 403.23 ± 0.02 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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 all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No