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Information card for entry 2003803
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Coordinates | 2003803.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (2) Dimethyl 2,3 Dimethylcubane-1,4-dicarboxylate |
---|---|
Formula | C14 H16 O4 |
Calculated formula | C14 H16 O4 |
SMILES | O(C(=O)[C@]12[C@]3([C@@]4([C@@]5([C@H]3[C@H]1[C@@H]5[C@H]24)C(=O)OC)C)C)C.O(C(=O)[C@@]12[C@@]3([C@]4([C@]5([C@@H]3[C@@H]1[C@H]5[C@@H]24)C(=O)OC)C)C)C |
Title of publication | Dimethyl 2-Methylcubane-1,4-dicarboxylate and Dimethyl 2,3-Dimethylcubane-1,4-dicarboxylate |
Authors of publication | Cristiano, D.; Gable, R. W.; Lowe, D. A.; Tsanaktsidis, J. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1995 |
Journal volume | 51 |
Journal issue | 8 |
Pages of publication | 1658 - 1661 |
a | 6.5835 ± 0.0012 Å |
b | 9.487 ± 0.002 Å |
c | 10.546 ± 0.002 Å |
α | 74.1 ± 0.02° |
β | 83.81 ± 0.02° |
γ | 87.89 ± 0.02° |
Cell volume | 629.8 ± 0.2 Å3 |
Cell temperature | 293 ± 1 K |
Ambient diffraction temperature | 293 ± 1 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 | 0.0551 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for all reflections | 0.133 |
Weighted residual factors for significantly intense reflections | 0.1256 |
Goodness-of-fit parameter for all reflections | 1.064 |
Goodness-of-fit parameter for significantly intense reflections | 1.144 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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