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Information card for entry 4122821
Preview
| Coordinates | 4122821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 Cl F6 N12 O5 |
|---|---|
| Calculated formula | C16 H19 Cl F6 N12 O5 |
| SMILES | Cl[C@@H]1[C@H]([C@@H]([C@H]([C@]21NC(=[NH+]C2)N)[C@H]1[NH+]=C(NC1=O)N)CN=N#N)CN=N#N.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].Cl[C@H]1[C@@H]([C@H]([C@@H]([C@@]21NC(=[NH+]C2)N)[C@@H]1[NH+]=C(NC1=O)N)CN=N#N)CN=N#N.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-] |
| Title of publication | Axinellamines as broad-spectrum antibacterial agents: scalable synthesis and biology. |
| Authors of publication | Rodriguez, Rodrigo A.; Barrios Steed, Danielle; Kawamata, Yu; Su, Shun; Smith, Peter A.; Steed, Tyler C.; Romesberg, Floyd E.; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 43 |
| Pages of publication | 15403 - 15413 |
| a | 12.5877 ± 0.0003 Å |
| b | 13.9945 ± 0.0004 Å |
| c | 13.4289 ± 0.0004 Å |
| α | 90° |
| β | 92.471 ± 0.002° |
| γ | 90° |
| Cell volume | 2363.42 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179030 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28. |
4122821.cif |
| 127059 | 2014-11-12 | cif/ Updating files of 4122817, 4122818, 4122819, 4122820, 4122821 Original log message: Adding full bibliography for 4122817--4122821.cif. |
4122821.cif |
| 125606 | 2014-10-21 | cif/ Adding structures of 4122821 via cif-deposit CGI script. |
4122821.cif |
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Users of the data should acknowledge the original authors of the
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