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Information card for entry 8102836
Preview
| Coordinates | 8102836.cif |
|---|---|
| External links | PubChem |
| Chemical name | Sumadain A 4-bromobenzoate |
|---|---|
| Formula | C37 H37 Br O5 |
| Calculated formula | C37 H37 Br O5 |
| SMILES | Brc1ccc(C(=O)Oc2c(c3c4c(c2)O[C@@]2(C[C@H]4[C@@H](CC2)[C@@](CCC=C(C)C)(C)O3)C)C(=O)/C=C/c2ccccc2)cc1.Brc1ccc(C(=O)Oc2c(c3c4c(c2)O[C@]2(C[C@@H]4[C@H](CC2)[C@](CCC=C(C)C)(C)O3)C)C(=O)/C=C/c2ccccc2)cc1 |
| Title of publication | Crystal structure of sumadain A 4-bromobenzoate, C37H37BrO5 |
| Authors of publication | Xiaobing Wang; Shuzhen Hua; Lingyi Kong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 4 |
| Pages of publication | 713 |
| a | 9.441 ± 0.0009 Å |
| b | 11.8241 ± 0.0011 Å |
| c | 28.744 ± 0.003 Å |
| α | 90° |
| β | 97.181 ± 0.001° |
| γ | 90° |
| Cell volume | 3183.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1462 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102836.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102836.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102836.cif |
| 13575 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102836 via cif-deposit CGI script. |
8102836.cif |
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