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Information card for entry 2233132
Preview
| Coordinates | 2233132.cif |
|---|---|
| Structure factors | 2233132.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (4<i>R</i>)-4-Benzyl-3-{(4<i>S</i>)-4-chloro-4-[(<i>S</i>)-2,2- dimethyl-1,3-dioxolan-4-yl]butanoyl}-1,3-oxazolidin-2-one |
|---|---|
| Formula | C19 H24 Cl N O5 |
| Calculated formula | C19 H24 Cl N O5 |
| SMILES | c1(ccccc1)C[C@@H]1COC(=O)N1C(=O)CC[C@@H]([C@@H]1COC(C)(C)O1)Cl |
| Title of publication | (4<i>R</i>)-4-Benzyl-3-{(4<i>S</i>)-4-chloro-4-[(<i>S</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoyl}-1,3-oxazolidin-2-one |
| Authors of publication | Börding, Sandra; Strohmann, Carsten; Preut, Hans; Hiersemann, Martin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o169 |
| a | 11.7552 ± 0.0009 Å |
| b | 5.9139 ± 0.0004 Å |
| c | 13.8789 ± 0.0011 Å |
| α | 90° |
| β | 109.023 ± 0.009° |
| γ | 90° |
| Cell volume | 912.16 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0653 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0447 |
| Weighted residual factors for all reflections included in the refinement | 0.0469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| 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. |
2233132.cif 2233132.hkl |
| 181253 | 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 2/23/31. |
2233132.cif 2233132.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. |
2233132.cif 2233132.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233132.cif 2233132.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. | 2233132.cif 2233132.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233132.cif 2233132.hkl |
| 32189 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233132 via cif-deposit CGI script. |
2233132.cif |
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Users of the data should acknowledge the original authors of the
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