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Information card for entry 1552070
Preview
Coordinates | 1552070.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H12 O5 |
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Calculated formula | C11 H12 O5 |
SMILES | C1(=O)CC[C@@]23C[C@@]1(C[C@@H]2C(=O)O3)C(=O)OC.C1(=O)CC[C@]23C[C@]1(C[C@H]2C(=O)O3)C(=O)OC |
Title of publication | Rapid assembly of complex cyclopentanes employing chiral, alpha,beta-unsaturated acylammonium intermediates |
Authors of publication | Gang Liu; Morgan E. Shirley; Khoi N. Van; Rae Lynn McFarlin; Daniel Romo |
Journal of publication | Nature Chemistry |
Year of publication | 2013 |
Journal volume | 5 |
Pages of publication | 1049 - 1057 |
a | 6.1277 ± 0.0008 Å |
b | 7.5181 ± 0.0009 Å |
c | 10.9862 ± 0.0014 Å |
α | 91.291 ± 0.009° |
β | 98.594 ± 0.009° |
γ | 91.918 ± 0.01° |
Cell volume | 499.96 ± 0.11 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0404 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for significantly intense reflections | 0.0922 |
Weighted residual factors for all reflections included in the refinement | 0.0943 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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