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Information card for entry 2234520
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| Coordinates | 2234520.cif |
|---|---|
| Structure factors | 2234520.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Lurasidone hydrochloride |
|---|---|
| Chemical name | 4-(1,2-benzothiazol-3-yl)-1-({2-[(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6^]decan- 4-yl)methyl]cyclohexyl}methyl)piperazin-1-ium chloride |
| Formula | C28 H37 Cl N4 O2 S |
| Calculated formula | C28 H37 Cl N4 O2 S |
| SMILES | s1nc(N2CC[NH+](C[C@H]3[C@@H](CCCC3)CN3C(=O)[C@H]4[C@@H](C3=O)[C@@H]3CC[C@H]4C3)CC2)c2ccccc12.[Cl-] |
| Title of publication | Lurasidone hydrochloride |
| Authors of publication | Zhang, Hua; Wang, Hubo; Zhu, Xueyan; Yuan, Zhedong; Jiang, Huijuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1357 |
| a | 11.2039 ± 0.001 Å |
| b | 12.2665 ± 0.0011 Å |
| c | 19.9774 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2745.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| 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. |
2234520.cif 2234520.hkl |
| 181267 | 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 2/23/45. |
2234520.cif 2234520.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. |
2234520.cif 2234520.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234520.cif 2234520.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. | 2234520.cif 2234520.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234520.cif 2234520.hkl |
| 59960 | 2012-06-14 | cif/ Adding structures of 2234520 via cif-deposit CGI script. |
2234520.cif |
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Users of the data should acknowledge the original authors of the
structural data.