Crystallography Open Database

Information card for entry 2003710

2003709 << 2003710 >> 2003711

Preview

Coordinates	2003710.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(5aRS,11aRS,11bRS)-Decahydro-1H-oxepino[3',4':4,5]isoxazolo[2,3-a]pyridin-1-one
Formula	C11 H17 N O3
Calculated formula	C11 H17 N O3
SMILES	[C@H]12ON3CCCC[C@@H]3[C@H]1C(=O)OCCC2.[C@@H]12ON3CCCC[C@H]3[C@@H]1C(=O)OCCC2
Title of publication	Three Lactone Fused Perhydroisoxazolo[2,3-<i>a</i>]pyridines: a Conformational Study
Authors of publication	Alvarez-Larena, A.; Piniella, J. F.; Cid, P.; de March, P.; Figueredo, M.; Font, J.; Milán, S.; Soria, A.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	7
Pages of publication	1314 - 1319
a	6.0456 ± 0.0007 Å
b	16.735 ± 0.003 Å
c	10.786 ± 0.002 Å
α	90°
β	98.84 ± 0.01°
γ	90°
Cell volume	1078.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for all reflections	0.1005
Weighted residual factors for significantly intense reflections	0.0879
Goodness-of-fit parameter for all reflections	1.089
Goodness-of-fit parameter for significantly intense reflections	1.092
Diffraction radiation wavelength	0.70926 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files