Crystallography Open Database

Information card for entry 4118012

Preview

Coordinates	4118012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 N O6
Calculated formula	C10 H15 N O6
SMILES	O=N(=O)[C@@H](C)CC1(C(=O)OC(OC1=O)(C)C)C
Title of publication	Catalytic Enantioselective Protonation of Nitronates Utilizing an Organocatalyst Chiral Only at Sulfur
Authors of publication	Kyle L. Kimmel; Jimmie D. Weaver; Melissa Lee; Jonathan A. Ellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9058 - 9061
a	7.8901 ± 0.0007 Å
b	11.4722 ± 0.0011 Å
c	12.9352 ± 0.0012 Å
α	90°
β	91.536 ± 0.003°
γ	90°
Cell volume	1170.43 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0682
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178951 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80.	4118012.cif
75157	2013-03-08	cif/ Adding structures of 4118012 via cif-deposit CGI script.	4118012.cif