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Information card for entry 1559398
Preview
Coordinates | 1559398.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H28 O5 |
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Calculated formula | C21 H28 O5 |
SMILES | C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)C(=O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C |
Title of publication | Cortisone and cortisol break hydrogen-bonding rules to make a drug‒prodrug solid solution |
Authors of publication | Verma, Vivek; Bordignon, Simone; Chierotti, Michele R.; Lestari, Monica; Lyons, Kieran; Padrela, Luis; Ryan, Kevin M.; Lusi, Matteo |
Journal of publication | IUCrJ |
Year of publication | 2020 |
Journal volume | 7 |
Journal issue | 6 |
a | 7.7819 ± 0.0004 Å |
b | 10.0468 ± 0.0005 Å |
c | 23.6401 ± 0.0013 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1848.26 ± 0.17 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0793 |
Residual factor for significantly intense reflections | 0.0504 |
Weighted residual factors for significantly intense reflections | 0.1136 |
Weighted residual factors for all reflections included in the refinement | 0.1268 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1559398.html
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