Crystallography Open Database

Information card for entry 4132197

Preview

Coordinates	4132197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N O4
Calculated formula	C28 H29 N O4
SMILES	O(c1cc2c(cc1)C(=C(NC(=O)OC(C)(C)C)[C@H]2c1ccccc1)c1ccc(OC)cc1)C
Title of publication	Chiral Brønsted Acid Catalyzed Enantioselective Dehydrative Nazarov-Type Electrocyclization of Aryl and 2-Thienyl Vinyl Alcohols.
Authors of publication	Jin, Jianwen; Zhao, Yichao; Gouranourimi, Ali; Ariafard, Alireza; Hong Chan, Philip Wai
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	17
Pages of publication	5834 - 5841
a	5.264 ± 0.0011 Å
b	20.199 ± 0.004 Å
c	11.328 ± 0.002 Å
α	90°
β	99.87 ± 0.03°
γ	90°
Cell volume	1186.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1678
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
242223 (current)	2019-11-26	cif/ Adding structures of 4132197 via cif-deposit CGI script.	4132197.cif