Crystallography Open Database

Information card for entry 2240810

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Structure parameters

Common name	(1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
Chemical name	(1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
Formula	C11 H17 N O4
Calculated formula	C11 H17 N O4
SMILES	[C@@H]12CC[C@H](CN2C(=O)OC(C)(C)C)OC1=O
Title of publication	Crystal structure of (1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
Authors of publication	Krishnamurthy, Suvratha; Jalli, Venkataprasad; Vagvala, Tarun Chand; Moriguchi, Tetsuji; Tsuge, Akihiko
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	7
Pages of publication	o449 - o450
a	9.6472 ± 0.0004 Å
b	9.7084 ± 0.0004 Å
c	12.2323 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1145.66 ± 0.08 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
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	0.0306
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181908 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08	2240810.cif 2240810.hkl
138441	2015-06-06	cif/ hkl/ Adding structures of 2240810 via cif-deposit CGI script.	2240810.cif 2240810.hkl