Crystallography Open Database

Information card for entry 2244233

Preview

Coordinates	2244233.cif
Structure factors	2244233.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	(7<i>R</i>,9<i>R</i>)-<i>N</i>-[(4-chlorophenyl)sulfonyl]cytisine
Chemical name	(1<i>R</i>,5<i>R</i>)-3-[(4-chlorophenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8<i>H</i>-1,5-methanopyrido[1,2-<i>a</i>][1,5]diazocin-8-one
Formula	C17 H17 Cl N2 O3 S
Calculated formula	C17 H17 Cl N2 O3 S
SMILES	S(=O)(=O)(N1C[C@@H]2C[C@@H](c3n(c(=O)ccc3)C2)C1)c1ccc(Cl)cc1
Title of publication	Syntheses, crystal structures and Hirshfeld surface analyses of <i>N</i>-aryl-sulfonyl derivatives of cytisine.
Authors of publication	Okmanov, Rasul Ya; Olimova, Manzura I.; Karabaeva, Surayyo B.; Sapaev, Frunza A.; Abdireymov, Kudaybergen B.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	313 - 318
a	7.1374 ± 0.0014 Å
b	11.448 ± 0.002 Å
c	20.844 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1703.1 ± 0.6 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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