Crystallography Open Database

Information card for entry 1550556

Preview

Coordinates	1550556.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-vBX
Formula	C25 H26 I N O6 S
Calculated formula	C25 H26 I N O6 S
SMILES	[I]1(OC(=O)c2c1cccc2)/C=C(\N(S(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1)C.OC
Title of publication	Stereoselective Synthesis of Alkyl-, Aryl-, Vinyl- and Alkynyl-Substituted Z- Enamides and Enol Ethers
Authors of publication	Caramenti, Paola; Declas, Nina; Tessier, Romain; Wodrich, Matthew D.; Waser, Jerome
Journal of publication	Chemical Science
Year of publication	2019
a	8.0732 ± 0.0003 Å
b	30.9671 ± 0.0009 Å
c	10.1196 ± 0.0004 Å
α	90°
β	97.056 ± 0.004°
γ	90°
Cell volume	2510.78 ± 0.16 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1897
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213488 (current)	2019-02-05	cif/ Adding structures of 1550556 via cif-deposit CGI script.	1550556.cif