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Information card for entry 4028727
Preview
Coordinates | 4028727.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H21 Cl O6 |
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Calculated formula | C14 H21 Cl O6 |
SMILES | [C@H]12[C@H]3C[C@](C(=O)CO[C@@]1(OC3)OC)(C2(OCC)OCC)Cl.[C@@H]12[C@@H]3C[C@@](C(=O)CO[C@]1(OC3)OC)(C2(OCC)OCC)Cl |
Title of publication | An Unusual Fragmentation of Oxetane-Embedded Tetracyclic Ketal Systems |
Authors of publication | G. Hari Mangeswara Rao; Faiz Ahmed Khan |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 11092 - 11095 |
a | 7.5473 ± 0.0013 Å |
b | 8.2391 ± 0.0014 Å |
c | 12.532 ± 0.002 Å |
α | 80.767 ± 0.003° |
β | 80.035 ± 0.003° |
γ | 84.869 ± 0.003° |
Cell volume | 756.1 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0801 |
Residual factor for significantly intense reflections | 0.0575 |
Weighted residual factors for significantly intense reflections | 0.1315 |
Weighted residual factors for all reflections included in the refinement | 0.1899 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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