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Information card for entry 2230195
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| Coordinates | 2230195.cif |
|---|---|
| Structure factors | 2230195.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3β-Acetoxy-12-oxoolean-28-oic acid benzyl ester |
|---|---|
| Formula | C39 H56 O5 |
| Calculated formula | C39 H56 O5 |
| SMILES | O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC(=O)[C@H]2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OCc1ccccc1)C)C)C)C(=O)C |
| Title of publication | 3β-Acetoxy-12-oxoolean-28-oic acid benzyl ester |
| Authors of publication | Hu, Jun-yi; Xu, Ying-qian; Xu, Guo-bo; Wang, Kang; Lei, Peng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1027 |
| a | 6.9775 ± 0.0003 Å |
| b | 12.4235 ± 0.0005 Å |
| c | 39.148 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3393.5 ± 0.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0565 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
2230195.cif 2230195.hkl |
| 181223 | 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 2/23/01. |
2230195.cif 2230195.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. |
2230195.cif 2230195.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230195.cif 2230195.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. | 2230195.cif 2230195.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230195.cif 2230195.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230195.cif 2230195.hkl |
| 20275 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230195 via cif-deposit CGI script. |
2230195.cif |
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Users of the data should acknowledge the original authors of the
structural data.