Information card for entry 2011569

Structure parameters

• Chemical name: bicyclo[2.2.1]hept-2-ene-endo-cis-5,6-dicarboxylic anhydride
• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: [C@@H]12[C@@H]([C@@H]3C=C[C@H]1C3)C(=O)OC2=O
• Title of publication: Diels‒Alder adducts of maleic anhydride and dienes: new compounds by crystallization
• Authors of publication: Bolte, Michael; Degen, Alexander; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: 1338 - 1342
• a: 5.926 ± 0.002 Å
• b: 9.489 ± 0.003 Å
• c: 13.452 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 756.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes