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Information card for entry 2017721
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| Coordinates | 2017721.cif |
|---|---|
| Structure factors | 2017721.hkl |
| Original IUCr paper | HTML |
| Common name | Lamivudine hemihydrate |
|---|---|
| Chemical name | <i>cis</i>-4-amino-1-(2-hydroxymethyl-1,3-oxathiolan-5-yl)pyrimidin- 2(1<i>H</i>)-one hemihydrate |
| Formula | C8 H12 N3 O3.5 S |
| Calculated formula | C8 H12 N3 O3.5 S |
| SMILES | OC[C@H]1SC[C@H](O1)n1ccc(nc1=O)N.O |
| Title of publication | Lamivudine hemihydrate |
| Authors of publication | Bhattacharya, Abir; Roy, Bhairab Nath; Singh, Girij Pal; Srivastava, Dhananjai; Mukherjee, Alok K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o329 - o333 |
| a | 11.5729 ± 0.0004 Å |
| b | 11.2385 ± 0.0004 Å |
| c | 16.0232 ± 0.0006 Å |
| α | 90° |
| β | 94.329 ± 0.001° |
| γ | 90° |
| Cell volume | 2078.06 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| 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 |
|---|---|---|---|
| 180846 (current) | 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. |
2017721.cif 2017721.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. |
2017721.cif 2017721.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017721.cif 2017721.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. | 2017721.cif 2017721.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017721.cif 2017721.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. |
2017721.cif 2017721.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017721.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.