Information card for entry 2010047

Structure parameters

• Chemical name: methyl (3aR,4R,7S,7aS)-1,3-dioxo-7-phenyl-3a,4,7,7a-tetrahydro-4- isobenzofuranylmethanoate
• Formula: C16 H14 O5
• Calculated formula: C16 H14 O5
• SMILES: O=C1OC(=O)[C@H]2[C@@H]1[C@H](C=C[C@H]2C(=O)OC)c1ccccc1.O=C1OC(=O)[C@@H]2[C@H]1[C@@H](C=C[C@@H]2C(=O)OC)c1ccccc1
• Title of publication: Methyl (3a<i>R</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i>)-1,3-dioxo-7-phenyl-1,3,3a,4,7,7a-hexahydro-4-isobenzofurancarboxylate
• Authors of publication: Monika Mukherjee; Alok K. Mukherjee; M. Helliwell; J. R. Helliwell
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1485 - 1487
• a: 19.819 ± 0.003 Å
• b: 10.364 ± 0.002 Å
• c: 13.706 ± 0.003 Å
• α: 90°
• β: 104.6 ± 0.01°
• γ: 90°
• Cell volume: 2724.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.1582
• Weighted residual factors for significantly intense reflections: 0.1288
• Goodness-of-fit parameter for all reflections: 1.157
• Goodness-of-fit parameter for significantly intense reflections: 1.13
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No