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Information card for entry 4035033
Preview
| Coordinates | 4035033.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 N O2 S |
|---|---|
| Calculated formula | C10 H13 N O2 S |
| Title of publication | Origin of the Thiopyrone CTP-431 "Unexpectedly" Isolated from the Marine Sponge Cacospongia mycofijiensis. |
| Authors of publication | Przeslak, Adam D.; Inman, Martyn; Lewis, William; Moody, Christopher J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 17 |
| Pages of publication | 10595 - 10601 |
| a | 11.19566 ± 0.00005 Å |
| b | 11.19566 ± 0.00005 Å |
| c | 16.25033 ± 0.00011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2036.86 ± 0.019 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0218 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0603 |
| Weighted residual factors for all reflections included in the refinement | 0.0603 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226531 (current) | 2019-11-11 | cif/ Adding structures of 4035033 via cif-deposit CGI script. |
4035033.cif |
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Users of the data should acknowledge the original authors of the
structural data.