Crystallography Open Database

Information card for entry 2021280

2021279 << 2021280 >> 2021281

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Structure parameters

Common name	Cytisinium bromide
Chemical name	6-Oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium bromide
Formula	C11 H15 Br N2 O
Calculated formula	C11 H15 Br N2 O
SMILES	n12c(=O)cccc1[C@@H]1C[C@H](C2)C[NH2+]C1.[Br-]
Title of publication	Different cationic forms of (‒)-cytisine in the crystal structures of its simple inorganic salts
Authors of publication	Owczarzak, Agata; Przybył, Anna K.; Kubicki, Maciej
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
a	7.3942 ± 0.0002 Å
b	7.3942 ± 0.0002 Å
c	17.4657 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	826.99 ± 0.04 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0466
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211615 (current)	2018-10-25	cif/ hkl/ Adding structures of 2021280, 2021281, 2021282, 2021283, 2021284, 2021285, 2021286, 2021287, 2021288, 2021289, 2021290, 2021291, 2021292 via cif-deposit CGI script.	2021280.cif 2021280.hkl