Crystallography Open Database

Information card for entry 4110739

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Structure parameters

Formula	C16 H16 N2 O4 S
Calculated formula	C16 H16 N2 O4 S
SMILES	S(=O)(c1ccc(N(=O)=O)cc1)CC(=O)N[C@@H](C)c1ccccc1
Title of publication	Highly Stereoselective Asymmetric Pummerer Reactions That Incorporate Intermolecular and Intramolecular Nonbonded S...O Interactions
Authors of publication	Yoshimitsu Nagao; Satoshi Miyamoto; Motoyuki Miyamoto; Hiroe Takeshige; Kazuhiko Hayashi; Shigeki Sano; Motoo Shiro; Kentaro Yamaguchi; Yoshihisa Sei
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9722 - 9729
a	5.3737 ± 0.0011 Å
b	8.0001 ± 0.0011 Å
c	17.7295 ± 0.0017 Å
α	90°
β	94.031 ± 0.007°
γ	90°
Cell volume	760.3 ± 0.2 Å³
Cell temperature	93.1 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 significantly intense reflections	0.034
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4110739.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4110739.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110739.cif
59568	2012-06-13	cif/ Adding structures of 4110739 via cif-deposit CGI script.	4110739.cif