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Information card for entry 1557305
Preview
| Coordinates | 1557305.cif |
|---|---|
| Structure factors | 1557305.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>S</i>,5<i>R</i>,6<i>S</i>)-Diphenylmethyl 1-oxo-6-bromopenicillanate |
|---|---|
| Formula | C21 H20 Br N O4 S |
| Calculated formula | C21 H20 Br N O4 S |
| SMILES | Br[C@@H]1[C@H]2S(=O)C([C@@H](N2C1=O)C(=O)OC(c1ccccc1)c1ccccc1)(C)C |
| Title of publication | (3<i>S</i>,5<i>R</i>,6<i>S</i>)-Diphenylmethyl 1-oxo-6-bromopenicillanate |
| Authors of publication | Soundararajan, Krishnan; Sethuraman, Velusamy; Thanigaimani, Kaliyaperumal |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | x200143 |
| a | 11.076 ± 0.002 Å |
| b | 11.076 ± 0.002 Å |
| c | 16.478 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2021.5 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.886 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248073 (current) | 2020-02-12 | cif/ hkl/ Adding structures of 1557305 via cif-deposit CGI script. |
1557305.cif 1557305.hkl |
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Users of the data should acknowledge the original authors of the
structural data.