Crystallography Open Database

Information card for entry 2244183

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Structure parameters

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 F_obs	Yes

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