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Information card for entry 2010047
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Coordinates | 2010047.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | methyl (3aR,4R,7S,7aS)-1,3-dioxo-7-phenyl-3a,4,7,7a-tetrahydro-4- isobenzofuranylmethanoate |
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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 |
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 Å3 |
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 |
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