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Information card for entry 7160725
Preview
| Coordinates | 7160725.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H32 O4 |
|---|---|
| Calculated formula | C19 H32 O4 |
| Title of publication | A Synthesis of 1β-Hydroxytestosterone, a Metabolite of Xenobiotic Human Cytochrome P450 Enzymes, Beginning with a Borylation of Boldione |
| Authors of publication | Elizondo, Anna I.; McCarty, Kevin D.; Arman, Hadi; Guengerich, F. Peter; Yoshimoto, Francis |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 7.94675 ± 0.00007 Å |
| b | 9.36032 ± 0.0001 Å |
| c | 23.008 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1711.43 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0288 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302085 (current) | 2025-09-10 | cif/ Adding structures of 7160722, 7160723, 7160724, 7160725, 7160726, 7160727 via cif-deposit CGI script. |
7160725.cif |
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Users of the data should acknowledge the original authors of the
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