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Information card for entry 2244086
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| Coordinates | 2244086.cif |
|---|---|
| Structure factors | 2244086.hkl |
| Original IUCr paper | HTML |
| Common name | Baeocystin |
|---|---|
| Chemical name | 3-[2-(Methylazaniumyl)ethyl]-1<i>H</i>-indol-4-yl hydrogen phosphate |
| Formula | C11 H15 N2 O4 P |
| Calculated formula | C11 H15 N2 O4 P |
| SMILES | P(=O)(Oc1cccc2[nH]cc(c12)CC[NH2+]C)(O)[O-] |
| Title of publication | The crystal structure of baeocystin |
| Authors of publication | Naeem, Marilyn; Sherwood, Alexander M.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 13.229 ± 0.001 Å |
| b | 10.5551 ± 0.0007 Å |
| c | 17.8346 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2490.3 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297.15 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275186 (current) | 2022-05-07 | cif/ hkl/ Adding structures of 2244086 via cif-deposit CGI script. |
2244086.cif 2244086.hkl |
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