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Information card for entry 2225551
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| Coordinates | 2225551.cif |
|---|---|
| Structure factors | 2225551.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Bruceine A |
|---|---|
| Formula | C26 H34 O11 |
| Calculated formula | C26 H34 O11 |
| SMILES | O=C1C(=C([C@H]2[C@@](C1)(C)[C@@H]1[C@@]34[C@H](OC(=O)[C@H](OC(=O)CC(C)C)[C@H]3[C@](OC4)([C@@H](O)[C@@H]1O)C(=O)OC)C2)C)O |
| Title of publication | Bruceine A |
| Authors of publication | Feng, Xue-Huan; Zhang, Yan-Ning; He, Wei-Zhi; Zhang, Lan; Jiang, Hong-Yun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o854 - o855 |
| a | 9.0337 ± 0.0012 Å |
| b | 10.167 ± 0.003 Å |
| c | 26.9122 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2471.8 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225551.cif 2225551.hkl |
| 181176 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/55. |
2225551.cif 2225551.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225551.cif 2225551.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2225551.cif 2225551.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225551.cif 2225551.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2225551.cif 2225551.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225551.cif 2225551.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225551.cif 2225551.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225551.cif |
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Users of the data should acknowledge the original authors of the
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