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Information card for entry 2021113
Preview
Coordinates | 2021113.cif |
---|---|
Structure factors | 2021113.hkl |
Original paper (by DOI) | HTML |
Chemical name | 3,7α-Dihydroxyestra-1,3,5(10)-trien-17-one monohydrate |
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Formula | C18 H24 O4 |
Calculated formula | C18 H24 O4 |
SMILES | c1cc(cc2C[C@H]([C@@H]3[C@@H](c12)CC[C@]1([C@H]3CCC1=O)C)O)O.O |
Title of publication | Biotransformation, spectroscopic investigation, crystal structure and electrostatic properties of 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate studied using transferred electron-density parameters |
Authors of publication | Shahid, Ammara; Aziz, Ambreen; Noureen, Sajida; Ahmed, Maqsood; Yousuf, Sammer; Choudhary, Muhammad Iqbal |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2018 |
Journal volume | 74 |
Journal issue | 5 |
Pages of publication | 534 - 541 |
a | 6.143 ± 0.003 Å |
b | 8.4833 ± 0.0017 Å |
c | 14.767 ± 0.003 Å |
α | 90° |
β | 91.94 ± 0.02° |
γ | 90° |
Cell volume | 769.1 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0399 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.1107 |
Weighted residual factors for all reflections included in the refinement | 0.111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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The link is: https://www.crystallography.net/2021113.html
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