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Information card for entry 2240807
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| Coordinates | 2240807.cif |
|---|---|
| Structure factors | 2240807.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Gossypol |
|---|---|
| Chemical name | 1,1',6,6',7,7'-Hexahydroxy-5,5'-diisopropyl-3,3'-dimethyl[2,2'-binaphthalene]-8,8'-dicarbaldehyde |
| Formula | C30 H30 O8 |
| Calculated formula | C30 H30 O8 |
| SMILES | c1(c(c(cc2c(c(c(c(c12)C=O)O)O)C(C)C)C)c1c(c2c(c(c(c(c2cc1C)C(C)C)O)O)C=O)O)O |
| Title of publication | Redetermined structure of gossypol (<i>P</i>3 polymorph) |
| Authors of publication | Honkeldieva, Muhabbat; Kunafiev, Rishad; Hamidov, Hayrullo I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o442 - o443 |
| a | 21.2196 ± 0.0004 Å |
| b | 19.0886 ± 0.0002 Å |
| c | 15.2564 ± 0.0002 Å |
| α | 90° |
| β | 113.262 ± 0.002° |
| γ | 90° |
| Cell volume | 5677.29 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1516 |
| Weighted residual factors for all reflections included in the refinement | 0.1612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240807.cif 2240807.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240807.cif 2240807.hkl |
| 138438 | 2015-06-06 | cif/ hkl/ Adding structures of 2240807 via cif-deposit CGI script. |
2240807.cif 2240807.hkl |
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Users of the data should acknowledge the original authors of the
structural data.