Crystallography Open Database

Information card for entry 2244244

Preview

Coordinates	2244244.cif
Structure factors	2244244.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Methoxy-4-(thiophen-2-yl)-5,6,7,8,9,10-hexahydro-cycloocta[<i>b</i>]pyridine-3-carbonitrile
Formula	C17 H18 N2 O S
Calculated formula	C17 H18 N2 O S
Title of publication	Crystal structures of three homologues with increasing ring size: 2-meth-oxy-4-(thio-phen-2-yl)-5,6,7,8-tetra-hydro-quinoline-3-carbo-nitrile, 2-meth-oxy-4-(thio-phen-2-yl)-6,7,8,9-tetra-hydro-5<i>H</i>-cyclo-hepta-[<i>b</i>]pyridine-3-carbo-nitrile and 2-meth-oxy-4-(thio-phen-2-yl)-5,6,7,8,9,10-hexa-hydrocyclo-octa[<i>b</i>]pyridine-3-carbo-nitrile.
Authors of publication	Hebishy, Ali M. S.; Elgemeie, Galal H.; Gouda, Lobna M.; Jones, Peter G.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	335 - 340
a	9.87736 ± 0.00014 Å
b	12.51312 ± 0.00019 Å
c	12.53915 ± 0.00019 Å
α	90°
β	102.986 ± 0.0014°
γ	90°
Cell volume	1510.16 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0345
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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