Crystallography Open Database

Information card for entry 4031000

Preview

Coordinates	4031000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O3 S
Calculated formula	C21 H21 N O3 S
SMILES	S(=O)(=O)(N1CC2=C(c3ccccc3CC2C1)C(=O)C)c1ccc(cc1)C
Title of publication	Mechanistic Insight into the Dehydro-Diels-Alder Reaction of Styrene-Ynes.
Authors of publication	Kocsis, Laura S.; Kagalwala, Husain N.; Mutto, Sharlene; Godugu, Bhaskar; Bernhard, Stefan; Tantillo, Dean J.; Brummond, Kay M.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	23
Pages of publication	11686 - 11698
a	16.5482 ± 0.0003 Å
b	5.5074 ± 0.0001 Å
c	20.1616 ± 0.0004 Å
α	90°
β	100.835 ± 0.002°
γ	90°
Cell volume	1804.72 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1114
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	1.187
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
170821 (current)	2015-12-06	cif/ Updating files of 4031000 Original log message: Adding full bibliography for 4031000.cif.	4031000.cif
136819	2015-05-18	cif/ Adding structures of 4031000 via cif-deposit CGI script.	4031000.cif