Crystallography Open Database

Information card for entry 4110097

Preview

Coordinates	4110097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N O5 S
Calculated formula	C16 H23 N O5 S
SMILES	S(=O)(=O)(N[C@@H](C(C)C)CO/C=C/C(=O)OC)c1ccc(cc1)C
Title of publication	Bisphosphine-Catalyzed Mixed Double-Michael Reactions: Asymmetric Synthesis of Oxazolidines, Thiazolidines, and Pyrrolidines
Authors of publication	Vardhineedi Sriramurthy; Gregg A. Barcan; Ohyun Kwon
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12928 - 12929
a	8.149 ± 0.004 Å
b	9.248 ± 0.004 Å
c	11.916 ± 0.005 Å
α	90°
β	97.912 ± 0.005°
γ	90°
Cell volume	889.5 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0886
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
178871 (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 4/11/00.	4110097.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110097.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110097.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110097.cif