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Information card for entry 2244183
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| Coordinates | 2244183.cif |
|---|---|
| Structure factors | 2244183.hkl |
| Original IUCr paper | HTML |
| Common name | Clozapine <i>N</i>-oxide hemi(hydrochloride) |
|---|---|
| Chemical name | 8-Chloro-11-(4-methyl-1-piperazinyl)-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepine <i>N</i>-oxide hemi(hydrochloride) |
| Formula | C36 H39 Cl3 N8 O2 |
| Calculated formula | C36 H39 Cl3 N8 O2 |
| SMILES | Clc1cc2N=C(N3CC[N+](O)(CC3)C)c3c(Nc2cc1)cccc3.Clc1cc2N=C(N3CCN(=O)(CC3)C)c3c(Nc2cc1)cccc3.[Cl-] |
| Title of publication | Synthesis and structure of clozapine <i>N</i>-oxide hemi(hydrochloride): an infinite hydrogen-bonded poly[<i>n</i>]catenane |
| Authors of publication | van der Peet, Phillip L.; Joyce, Rohan D.; Ott, Holger; Marcuccio, Sebastian M.; White, Jonathan M.; Williams, Spencer J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| a | 17.305 ± 0.002 Å |
| b | 17.305 ± 0.002 Å |
| c | 26.04 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7798 ± 2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 87 |
| Hermann-Mauguin space group symbol | I 4/m |
| Hall space group symbol | -I 4 |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1333 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.710757 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278238 (current) | 2022-09-28 | cif/ hkl/ Adding structures of 2244183 via cif-deposit CGI script. |
2244183.cif 2244183.hkl |
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