Information card for entry 7114330

Structure parameters

• Chemical name: Benzoic acid 5,6-dihydroxy-3,8-dioxa-tricyclo[5.1.0.0^2,4^]oct-4- ylmethyl ester
• Formula: C14 H14 O6
• Calculated formula: C14 H14 O6
• SMILES: O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2[C@H]2O[C@@]12COC(=O)c1ccccc1
• 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: 8.8867 ± 0.0002 Å
• b: 11.7119 ± 0.0002 Å
• c: 12.0177 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1250.8 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0221
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No