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Information card for entry 2109096
Preview
Coordinates | 2109096.cif |
---|---|
Structure factors | 2109096.hkl |
Original paper (by DOI) | HTML |
Formula | C19 H22 N4 O6 |
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Calculated formula | C19 H22 N4 O6 |
SMILES | c1cc(ccn1)C(=O)N/N=C(C)\CC(C)(C)O.c1(ccc(cc1)N(=O)=O)C(=O)O |
Title of publication | Design of a series of cocrystals featuring isoniazid modified with diacetone alcohol |
Authors of publication | Scheepers, Matthew Clarke; Lemmerer, Andreas |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 6 |
a | 6.8701 ± 0.0003 Å |
b | 12.1647 ± 0.0006 Å |
c | 12.1779 ± 0.0006 Å |
α | 101.13 ± 0.002° |
β | 92.818 ± 0.002° |
γ | 105.005 ± 0.002° |
Cell volume | 959.26 ± 0.08 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0579 |
Residual factor for significantly intense reflections | 0.045 |
Weighted residual factors for significantly intense reflections | 0.12 |
Weighted residual factors for all reflections included in the refinement | 0.1357 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
279169 (current) | 2022-11-10 | cif/ hkl/ Adding structures of 2109091, 2109092, 2109093, 2109094, 2109095, 2109096, 2109097, 2109098 via cif-deposit CGI script. |
2109096.cif 2109096.hkl |
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Users of the data should acknowledge the original authors of the
structural data.