Information card for entry 2012321
Chemical name |
dimethyl (4aS*,6R*)-6-methoxy-7-oxo-4a,5,6,7,8,9-hexahydro-2H- benzocycloheptene-3,4-dicarboxylate |
Formula |
C16 H20 O6 |
Calculated formula |
C16 H20 O6 |
SMILES |
C1(=C(CC=C2CCC(=O)[C@@H](C[C@H]12)OC)C(=O)OC)C(=O)OC.C1(=C(CC=C2CCC(=O)[C@H](C[C@@H]12)OC)C(=O)OC)C(=O)OC |
Title of publication |
Diels‒Alder adducts of medium-ring carbocyclic dienes prepared by rearrangement of catalytically generated cyclic oxonium ylides |
Authors of publication |
Wilson, Claire; Clark, J. Stephen; Bate, Andrea L.; Blake, Alexander J.; Grinter, Trevor; Teat, Simon J. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2001 |
Journal volume |
57 |
Journal issue |
11 |
Pages of publication |
1326 - 1329 |
a |
27.666 ± 0.009 Å |
b |
5.066 ± 0.002 Å |
c |
22.793 ± 0.007 Å |
α |
90° |
β |
105.149 ± 0.005° |
γ |
90° |
Cell volume |
3083.6 ± 1.8 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 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 |
0.063 |
Residual factor for significantly intense reflections |
0.05 |
Weighted residual factors for all reflections included in the refinement |
0.126 |
Goodness-of-fit parameter for all reflections included in the refinement |
0.977 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2012321.html