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Information card for entry 1520683
Preview
| Coordinates | 1520683.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | REJIII-035E2 |
|---|---|
| Chemical name | sarpong111 |
| Formula | C20 H24 Cl N3 O |
| Calculated formula | C20 H24 Cl N3 O |
| SMILES | c1(c2CCC[C@H](c2c(C=c2c(cc(c3ccc[nH]3)[nH+]2)OC)[nH]1)C)C.[Cl-] |
| Title of publication | Synthesis of Cycloprodigiosin Identifies the Natural Isolate as a Scalemic Mixture. |
| Authors of publication | Johnson, Rebecca E.; de Rond, Tristan; Lindsay, Vincent N. G.; Keasling, Jay D.; Sarpong, Richmond |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 14 |
| Pages of publication | 3474 - 3477 |
| a | 10.868 ± 0.0008 Å |
| b | 6.8325 ± 0.0006 Å |
| c | 12.6102 ± 0.001 Å |
| α | 90° |
| β | 103.793 ± 0.005° |
| γ | 90° |
| Cell volume | 909.38 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520683.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
1520683.cif |
| 152913 | 2015-08-05 | cif/ Updating files of 1520683 Original log message: Adding full bibliography for 1520683.cif. |
1520683.cif |
| 139702 | 2015-06-27 | cif/ Adding structures of 1520683 via cif-deposit CGI script. |
1520683.cif |
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Users of the data should acknowledge the original authors of the
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