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Information card for entry 2019049
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| Coordinates | 2019049.cif |
|---|---|
| Structure factors | 2019049.hkl |
| Original IUCr paper | HTML |
| Common name | Olanzapine propan-2-one hemisolvate monohydrate |
|---|---|
| Chemical name | 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>-thieno[2,3-<i>b</i>][1,5]benzodiazepine propan-2-one hemisolvate monohydrate |
| Formula | C18.5 H25 N4 O1.5 S |
| Calculated formula | C18.5 H25 N4 O1.5 S |
| Title of publication | Three new olanzapine structures: the acetic acid monosolvate, and the propan-2-ol and propan-2-one hemisolvate monohydrates |
| Authors of publication | Bojarska, Joanna; Maniukiewicz, Waldemar; Sieroń, Lesław |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 781 - 786 |
| a | 24.5759 ± 0.0014 Å |
| b | 12.5608 ± 0.0005 Å |
| c | 15.1607 ± 0.0009 Å |
| α | 90° |
| β | 125.79 ± 0.009° |
| γ | 90° |
| Cell volume | 3796.3 ± 0.6 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (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 2/01/90. |
2019049.cif 2019049.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. |
2019049.cif 2019049.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019049.cif 2019049.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019049.cif 2019049.hkl |
| 87479 | 2013-08-27 | cif/ Adding structures of 2019047, 2019048, 2019049 via cif-deposit CGI script. |
2019049.cif |
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Users of the data should acknowledge the original authors of the
structural data.