Crystallography Open Database

Information card for entry 1550657

Preview

Coordinates	1550657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N O
Calculated formula	C29 H31 N O
SMILES	O(c1ccc(N2[C@@H](c3c(cccc3)[C@@]2(/C=C(C=C)\C)CCc2ccccc2)C)cc1)C.O(c1ccc(N2[C@H](c3c(cccc3)[C@]2(/C=C(C=C)\C)CCc2ccccc2)C)cc1)C
Title of publication	Rhodium(III)-Catalyzed Diverse [4+1] Annulation of Arenes with 1,3-Enynes via sp3/sp2 C-H Activation and 1,4-Rhodium Migration
Authors of publication	Bai, Da-Chang; xia, jintao; song, fangfang; li, xueyan; Liu, Bingxian; liu, lihong; zheng, guangfan; Yang, Xifa; Sun, Jiaqiong; Li, Xingwei
Journal of publication	Chemical Science
Year of publication	2019
a	10.6917 ± 0.0002 Å
b	22.9933 ± 0.0005 Å
c	10.4658 ± 0.0002 Å
α	90°
β	112.22 ± 0.001°
γ	90°
Cell volume	2381.82 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1954
Weighted residual factors for all reflections included in the refinement	0.2129
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
213862 (current)	2019-02-27	cif/ Adding structures of 1550657, 1550658 via cif-deposit CGI script.	1550657.cif