Information card for entry 7227191

Structure parameters

• Chemical name: 5-methyl-8-(propan-2-yl)-3a,4,7,7a-tetrahydro-4,7-ethano-2-benzofuran-1,3-dione
• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: C1(=O)[C@H]2[C@@H](C(=O)O1)[C@H]1[C@H](C[C@@H]2[C@@H](C1)C(C)C)C
• Title of publication: Unusual physical behaviour and polymorphic phase transitions in crystalline bicyclic anhydrides
• Authors of publication: Jezowski, Sebastian R.; Monaco, Stephen; Yennawar, Hemant P.; Wonderling, Nichole M.; Mathers, Robert T.; Schatschneider, Bohdan
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 276
• a: 6.9562 ± 0.0018 Å
• b: 8.559 ± 0.002 Å
• c: 21.752 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1295.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No