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Information card for entry 4109982
Preview
| Coordinates | 4109982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C61 H64 Br N O16 |
|---|---|
| Calculated formula | C61 H64 Br N O16 |
| Title of publication | Simultaneous Arming and Structure/Activity Studies of Natural Products Employing O-H Insertions: An Expedient and Versatile Strategy for Natural Products-Based Chemical Genetics |
| Authors of publication | Satyamaheshwar Peddibhotla; Yongjun Dang; Jun O. Liu; Daniel Romo |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12222 - 12231 |
| a | 23.445 ± 0.001 Å |
| b | 21.683 ± 0.001 Å |
| c | 13.647 ± 0.0006 Å |
| α | 90° |
| β | 110.28 ± 0.02° |
| γ | 90° |
| Cell volume | 6507.5 ± 1 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109982.cif |
| 178845 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109982.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109982.cif |
| 58761 | 2012-05-30 | cif/ Adding structures of 4109982 via cif-deposit CGI script. |
4109982.cif |
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Users of the data should acknowledge the original authors of the
structural data.