Crystallography Open Database

Information card for entry 1548605

Preview

Coordinates	1548605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 N2 O6
Calculated formula	C11 N2 O6
SMILES	OC(=C(N(NC(=O)OCC)C(=O)OCC)C(=O)C)C
Title of publication	Stable acyclic aliphatic solid enols: synthesis, characterization, X-ray structure analysis and calculations
Authors of publication	Yu-Qiang Zhou; Nai-Xing Wang; Yalan Xing; Yan-Jing Wang; Xiao-Wei Hong; Jia-Xiang Zhang; Dong-Dong Chen; Jing-Bo Geng; Yanfeng Dang; Zhi-Xiang Wang
Journal of publication	Scientific Reports
Year of publication	2013
Journal volume	3
Pages of publication	1058
a	8.6838 ± 0.0017 Å
b	8.8343 ± 0.0018 Å
c	10.114 ± 0.002 Å
α	80.33 ± 0.03°
β	72.94 ± 0.03°
γ	67.07 ± 0.03°
Cell volume	681.9 ± 0.3 Å³
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1665
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204752 (current)	2018-01-05	cif/ Adding structures of 1548605 via cif-deposit CGI script.	1548605.cif