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Information card for entry 2017714
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| Coordinates | 2017714.cif |
|---|---|
| Structure factors | 2017714.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | ezetimibe anhydrate |
|---|---|
| Chemical name | (3<i>R</i>,4<i>S</i>)-1-(4-fluorophenyl)-3-[(3<i>S</i>)-3-(4-fluorophenyl)- 3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one |
| Formula | C24 H21 F2 N O3 |
| Calculated formula | C24 H21 F2 N O3 |
| SMILES | N1(c2ccc(F)cc2)C(=O)[C@H](CC[C@@H](c2ccc(F)cc2)O)[C@H]1c1ccc(O)cc1 |
| Title of publication | Ezetimibe anhydrate, determined from laboratory powder diffraction data |
| Authors of publication | Brüning, Jürgen; Alig, Edith; Schmidt, Martin U. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o341 - o344 |
| a | 5.94606 ± 0.00019 Å |
| b | 15.8898 ± 0.0005 Å |
| c | 21.3765 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2019.69 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Goodness-of-fit parameter for all reflections | 1.161 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203904 (current) | 2017-12-03 | cif/2/01/77/ Updating space group information in entry 2017714. |
2017714.cif 2017714.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017714.cif 2017714.hkl |
| 180846 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017714.cif 2017714.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017714.cif 2017714.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017714.cif 2017714.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. | 2017714.cif 2017714.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017714.cif 2017714.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017714.cif 2017714.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017714.cif |
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Users of the data should acknowledge the original authors of the
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