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Information card for entry 2229334
Preview
| Coordinates | 2229334.cif |
|---|---|
| Structure factors | 2229334.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 3β-acetoxy-12α-chloro-14α-izooleanano-28,14α-olide |
|---|---|
| Chemical name | 3β-acetoxy-12α-chloro-D-friedooleanano-28,14β-olide |
| Formula | C32 H49 Cl O4 |
| Calculated formula | C32 H49 Cl O4 |
| SMILES | Cl[C@H]1C[C@H]2[C@@](CC[C@H]3C([C@@H](OC(=O)C)CC[C@]23C)(C)C)([C@]23OC(=O)[C@@]4(CC3)[C@H]([C@]12C)CC(CC4)(C)C)C |
| Title of publication | 3β-Acetoxy-12α-chloro-<small>D</small>-friedooleanan-28,14β-olide |
| Authors of publication | Froelich, Anna; Kowiel, Marcin; Bednarczyk-Cwynar, Barbara; Zaprutko, Lucjusz; Gzella, Andrzej K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o679 |
| a | 14.1022 ± 0.0002 Å |
| b | 6.6481 ± 0.0001 Å |
| c | 15.2632 ± 0.0002 Å |
| α | 90° |
| β | 90.621 ± 0.001° |
| γ | 90° |
| Cell volume | 1430.88 ± 0.04 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 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. |
2229334.cif 2229334.hkl |
| 181214 | 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 2/22/93. |
2229334.cif 2229334.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. |
2229334.cif 2229334.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229334.cif 2229334.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. | 2229334.cif 2229334.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229334.cif 2229334.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229334.cif 2229334.hkl |
| 17379 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229334 via cif-deposit CGI script. |
2229334.cif |
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Users of the data should acknowledge the original authors of the
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