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Information card for entry 2225743
Preview
| Coordinates | 2225743.cif |
|---|---|
| Structure factors | 2225743.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (6<i>S</i>)-2-<i>tert</i>-Butyl-6-[(4<i>S/i>,5<i>R</i>)-3,4-dimethyl- 5-phenyloxazolidin-2-yl]phenol |
|---|---|
| Formula | C21 H27 N O2 |
| Calculated formula | C21 H27 N O2 |
| SMILES | O1[C@H](N([C@H]([C@H]1c1ccccc1)C)C)c1cccc(c1O)C(C)(C)C |
| Title of publication | (6<i>S</i>)-2-<i>tert</i>-Butyl-6-[(4<i>S</i>,5<i>R</i>)-3,4-dimethyl-5-phenyloxazolidin-2-yl]phenol |
| Authors of publication | Anderson, Alexander E.; Edler, Kate L.; Parrott, II, Raleigh W.; Hitchcock, Shawn R.; Ferrence, Gregory M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o902 - o903 |
| a | 8.3288 ± 0.0008 Å |
| b | 9.8657 ± 0.0009 Å |
| c | 11.4325 ± 0.0011 Å |
| α | 90° |
| β | 91.667 ± 0.001° |
| γ | 90° |
| Cell volume | 939 ± 0.15 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for all reflections included in the refinement | 0.0743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2225743.cif 2225743.hkl |
| 181178 | 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 2/22/57. |
2225743.cif 2225743.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2225743.cif 2225743.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225743.cif 2225743.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. | 2225743.cif 2225743.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225743.cif 2225743.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225743.cif 2225743.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225743.cif |
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Users of the data should acknowledge the original authors of the
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