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Information card for entry 1548527
Preview
| Coordinates | 1548527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H22 F3 N3 O7 |
|---|---|
| Calculated formula | C19 H22 F3 N3 O7 |
| SMILES | O=C1[C@@]2(C=CNC(=[NH2+])N3[C@@H]2CC[C@H]3C1)C(=O)O[C@@H]1C(=O)OCC1(C)C.FC(F)(F)C(=O)[O-] |
| Title of publication | A concise synthesis of (+)-batzelladine B from simple pyrrole-based starting materials |
| Authors of publication | Brendan T. Parr; Christos Economou; Seth B. Herzon |
| Journal of publication | Nature |
| Year of publication | 2015 |
| Journal volume | 525 |
| Pages of publication | 507 - 510 |
| a | 9.4094 ± 0.0003 Å |
| b | 11.7301 ± 0.0003 Å |
| c | 9.5007 ± 0.0006 Å |
| α | 90° |
| β | 99.289 ± 0.007° |
| γ | 90° |
| Cell volume | 1034.87 ± 0.08 Å3 |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204446 (current) | 2017-12-21 | cif/ Adding structures of 1548527 via cif-deposit CGI script. |
1548527.cif |
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Users of the data should acknowledge the original authors of the
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