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Information card for entry 2232614
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| Coordinates | 2232614.cif |
|---|---|
| Structure factors | 2232614.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3β,11α-Dihydroxy-12-ursen-3-yl palmitate |
|---|---|
| Formula | C46 H80 O3 |
| Calculated formula | C46 H80 O3 |
| SMILES | O[C@H]1[C@H]2[C@@](CC[C@H]3C([C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@]23C)(C)C)([C@]2(C(=C1)[C@H]1[C@@](CC2)(CC[C@H]([C@@H]1C)C)C)C)C |
| Title of publication | 3β,11α-Dihydroxy-12-ursen-3-yl palmitate |
| Authors of publication | Yuan, Yong-Liang; Bai, Su-Ping; Liang, Hui-Juan; Ye, Dan-Dan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3355 |
| a | 11.389 ± 0.002 Å |
| b | 15.714 ± 0.003 Å |
| c | 11.766 ± 0.002 Å |
| α | 90° |
| β | 98.925 ± 0.003° |
| γ | 90° |
| Cell volume | 2080.2 ± 0.6 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232614.cif 2232614.hkl |
| 181248 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/26. |
2232614.cif 2232614.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232614.cif 2232614.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232614.cif 2232614.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. | 2232614.cif 2232614.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232614.cif 2232614.hkl |
| 31487 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232614 via cif-deposit CGI script. |
2232614.cif |
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Users of the data should acknowledge the original authors of the
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