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Information card for entry 1555002
Preview
| Coordinates | 1555002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 N2 O4 |
|---|---|
| Calculated formula | C15 H16 N2 O4 |
| SMILES | n1ccccc1c1nc(cc(OC)c1)C1OCC(O)CO1 |
| Title of publication | Caerulomycins from Actinoalloteichus cyanogriseus WH1-2216-6: isolation, identification and cytotoxicity |
| Authors of publication | Mei, Xiangui; Lan, Mengmeng; Cui, Guodong; Zhang, Hongwei; Zhu, Weiming |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 20 |
| Pages of publication | 3566 |
| a | 14.1112 ± 0.001 Å |
| b | 4.6513 ± 0.0003 Å |
| c | 21.124 ± 0.0014 Å |
| α | 90° |
| β | 99.827 ± 0.002° |
| γ | 90° |
| Cell volume | 1366.14 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0757 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555002.cif |
| 276350 | 2022-06-28 | cif/1/55/50/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entry 1555002. |
1555002.cif |
| 238267 | 2019-11-24 | cif/ Adding structures of 1555002 via cif-deposit CGI script. |
1555002.cif |
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Users of the data should acknowledge the original authors of the
structural data.