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Information card for entry 2018274
Preview
| Coordinates | 2018274.cif |
|---|---|
| Structure factors | 2018274.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | olanzapine |
|---|---|
| Chemical name | 2-Methyl-4-(4-methylpiperazin-1-yl)-10<i>H</i>- thieno[2,3-<i>b</i>][1,5]benzodiazepin |
| Formula | C17 H20 N4 S |
| Calculated formula | C17 H20 N4 S |
| SMILES | s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3 |
| Title of publication | Polymorphic form IV of olanzapine |
| Authors of publication | Thakuria, Ranjit; Nangia, Ashwini |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o461 - o463 |
| a | 9.913 ± 0.0008 Å |
| b | 16.5329 ± 0.0013 Å |
| c | 9.9992 ± 0.0008 Å |
| α | 90° |
| β | 98.023 ± 0.001° |
| γ | 90° |
| Cell volume | 1622.7 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 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. |
2018274.cif 2018274.hkl |
| 180851 | 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 2/01/82. |
2018274.cif 2018274.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. |
2018274.cif 2018274.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018274.cif 2018274.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. | 2018274.cif 2018274.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018274.cif 2018274.hkl |
| 30865 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018274 via cif-deposit CGI script. |
2018274.cif |
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Users of the data should acknowledge the original authors of the
structural data.