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Information card for entry 7206869
Preview
Coordinates | 7206869.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 5-Cl-aspirin anhydride (form I) |
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Formula | C18 H12 Cl2 O7 |
Calculated formula | C18 H12 Cl2 O7 |
SMILES | Clc1ccc(OC(=O)C)c(c1)C(=O)OC(=O)c1cc(Cl)ccc1OC(=O)C |
Title of publication | Influence of impurities on the crystallisation of 5-X-aspirin and 5-X-aspirin anhydride polymorphs (X = Cl, Br, Me) |
Authors of publication | Solanko, Katarzyna A.; Bond., Andrew D. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 23 |
Pages of publication | 6991 |
a | 10.5412 ± 0.0007 Å |
b | 12.453 ± 0.0008 Å |
c | 13.5129 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1773.8 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0398 |
Residual factor for significantly intense reflections | 0.0299 |
Weighted residual factors for significantly intense reflections | 0.0611 |
Weighted residual factors for all reflections included in the refinement | 0.0647 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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