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Information card for entry 8101682
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| Coordinates | 8101682.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | (5R,10R)-2,7-dibromo-3,8-dihydroxy-5,10-dimethoxyl- 5,10-dihydro-chromeno[5,4,3-cde]chromene sequihydrate |
|---|---|
| Formula | C16 H15 Br2 O7.5 |
| Calculated formula | C16 H15 Br2 O7.5 |
| SMILES | Brc1c(O)c2O[C@@H](OC)c3cc(Br)c(O)c4O[C@@H](OC)c(c1)c2c34.O.O |
| Title of publication | Crystal structure of (5R,10R)-2,7-dibromo-3,8-dihydroxy-5,10-dimethoxy- 5,10-dihydrochromeno[5,4,3-cde]chromene sesquihydrate, C~16~H~12~Br~2~O~6~ · 1.5H~2~O |
| Authors of publication | Q.-W. Liu; X. Fan; C.-H. Tan; T. Zhang; L.-J. Han; D.-Y. Zhu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 25 - 26 |
| a | 18.483 ± 0.002 Å |
| b | 9.4125 ± 0.001 Å |
| c | 10.0721 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1752.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.1192 |
| Residual factor for significantly intense reflections | 0.0827 |
| Weighted residual factors for significantly intense reflections | 0.1911 |
| Weighted residual factors for all reflections included in the refinement | 0.202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101682.cif |
| 176466 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101682.cif |
| 108108 | 2014-03-27 | cif/8/ (antanas@lokys.ibt.lt) Removing some extra characters introduced while converting CIF's from one encoding into the other. |
8101682.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101682.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101682.cif |
| 12421 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101682 via cif-deposit CGI script. |
8101682.cif |
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Users of the data should acknowledge the original authors of the
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