Crystallography Open Database

Information card for entry 4036093

Preview

Coordinates	4036093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 Br N2 O5 S
Calculated formula	C26 H23 Br N2 O5 S
SMILES	Brc1cc2/C(=C(\c3ccccc3)C(=O)OCCNS(=O)(=O)c3ccc(cc3)C)C(=O)N(c2cc1)C
Title of publication	Zinc-Catalyzed Alkyne-Carbonyl Metathesis of Ynamides with Isatins: Stereoselective Access to Fully Substituted Alkenes.
Authors of publication	Ao, Chaoqun; Yang, Xiaohan; Jia, Shikun; Xu, Xinfang; Yuan, Yanqiu; Zhang, Dan; Hu, Wenhao
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	9.7408 ± 0.0002 Å
b	10.3272 ± 0.0002 Å
c	13.5807 ± 0.0003 Å
α	107.572 ± 0.002°
β	95.879 ± 0.002°
γ	109.928 ± 0.002°
Cell volume	1191.86 ± 0.05 Å³
Cell temperature	99.97 ± 0.1 K
Ambient diffraction temperature	99.97 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
231096 (current)	2019-11-21	cif/ Adding structures of 4036093 via cif-deposit CGI script.	4036093.cif