Crystallography Open Database

Information card for entry 2204968

2204967 << 2204968 >> 2204969

Preview

Structure parameters

Chemical name	(2R,5S)-2-Trichloromethyl-3-oxa-1-azabicyclo[3,3,0]octane-4,8-dione
Formula	C7 H6 Cl3 N O3
Calculated formula	C7 H6 Cl3 N O3
SMILES	C([C@@H]1N2[C@H](C(=O)O1)CCC2=O)(Cl)(Cl)Cl
Title of publication	(2<i>R</i>,5<i>S</i>)-2-Trichloromethyl-3-oxa-1-azabicyclo[3.3.0]octane-4,8-dione
Authors of publication	Punzo, Francesco; Watkin, David J.; Pike, Richard; Moloney, Mark; Panchal, Terry
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	1
Pages of publication	o42 - o44
a	6.048 ± 0.0001 Å
b	10.1735 ± 0.0003 Å
c	15.5791 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	958.57 ± 0.04 Å³
Cell temperature	190 K
Ambient diffraction temperature	190 K
Number of distinct elements	5
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	0.0297
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for all reflections	0.0637
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	0.9547
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.