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Information card for entry 7160723
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| Coordinates | 7160723.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H28 O3 |
|---|---|
| Calculated formula | C19 H28 O3 |
| 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 | 11.1137 ± 0.0006 Å |
| b | 6.2606 ± 0.0002 Å |
| c | 13.1134 ± 0.0007 Å |
| α | 90° |
| β | 114.743 ± 0.006° |
| γ | 90° |
| Cell volume | 828.65 ± 0.08 Å3 |
| Cell temperature | 100.01 ± 0.11 K |
| Ambient diffraction temperature | 100.01 ± 0.11 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 | 0.0689 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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. |
7160723.cif |
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Users of the data should acknowledge the original authors of the
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