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Information card for entry 8102157
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| Coordinates | 8102157.cif |
|---|
| Chemical name | 5',6,8-tribromo-2,3,4'-trimethoxy-7-hydroxylisoflavanone |
|---|---|
| Formula | C18 H15 Br3 O6 |
| Calculated formula | C18 H15 Br3 O6 |
| SMILES | Brc1c2O[C@H]([C@](OC)(C(=O)c2cc(Br)c1O)c1ccc(c(Br)c1)OC)OC.Brc1c2O[C@@H]([C@@](OC)(C(=O)c2cc(Br)c1O)c1ccc(c(Br)c1)OC)OC |
| Title of publication | Crystal structure of 5',6,8-tribromo-2,3,4'-trimethoxy-7-hydroxylisoflavanone, C~18~H~15~Br~3~O~6~ |
| Authors of publication | Wang, Chun-Yan; Zhang, Zun-Ting; Chang, Yong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 295 - 296 |
| a | 10.6419 ± 0.0013 Å |
| b | 8.8592 ± 0.0011 Å |
| c | 20.66 ± 0.003 Å |
| α | 90° |
| β | 90.386 ± 0.002° |
| γ | 90° |
| Cell volume | 1947.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 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. |
8102157.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102157.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102157.cif |
| 12896 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102157 via cif-deposit CGI script. |
8102157.cif |
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