Crystallography Open Database

Information card for entry 2005152

2005151 << 2005152 >> 2005153

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Coordinates	2005152.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,5,6,7,8,9-Hexahydro-10-hydroxy-5,9-methano-4H-thieno[3,2-c]azonine, C~11~H~15~NOS
Formula	C11 H15 N O S
Calculated formula	C11 H15 N O S
SMILES	s1ccc2CN3CCC[C@H]([C@@H](c12)O)C3.s1ccc2CN3CCC[C@@H]([C@H](c12)O)C3
Title of publication	5,6,7,8,9,10-Hexahydro-10-hydroxy-5,9-methano-4<i>H</i>-thieno[3,2-<i>c</i>]azonine
Authors of publication	Kozísek, J.; Berkes, D.; Svoboda, I.; Decroix, B.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	7
Pages of publication	1825 - 1826
a	14.15 ± 0.003 Å
b	6.257 ± 0.002 Å
c	12.433 ± 0.002 Å
α	90°
β	109.4 ± 0.01°
γ	90°
Cell volume	1038.3 ± 0.4 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 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	0.0329
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for all reflections	0.0831
Weighted residual factors for significantly intense reflections	0.0812
Goodness-of-fit parameter for all reflections	1.082
Goodness-of-fit parameter for significantly intense reflections	1.096
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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