Crystallography Open Database

Information card for entry 4518820

Preview

Coordinates	4518820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O3
Calculated formula	C17 H18 O3
SMILES	O=C1[C@@H]2[C@@H]3[C@]4(OC[C@@H]3C[C@@]2(O[C@H]4C1)c1ccccc1)C
Title of publication	Rhodium(III)-Catalyzed Asymmetric Reductive Cyclization of Cyclohexadienone-Containing 1,6-Dienes via an Anti-Michael/Michael Cascade Process
Authors of publication	Xu, Hao; Tan, Yun-Xuan; Xie, Pei-Pei; Ding, Rui; Liao, Qi; Zhang, Jian-Wei; Li, Qing-Hua; Wang, Yu-Hui; Hong, Xin; Lin, Guo-Qiang; Tian, Ping
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	13
Pages of publication	8015 - 8022
a	6.5335 ± 0.0004 Å
b	9.7082 ± 0.0006 Å
c	21.2586 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1348.4 ± 0.14 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
266955 (current)	2021-07-04	cif/ Updating files of 4518820, 4518821, 4518822, 4518823, 4518824, 4518825 Original log message: Adding full bibliography for 4518820--4518825.cif.	4518820.cif
266533	2021-06-18	cif/ Adding structures of 4518820 via cif-deposit CGI script.	4518820.cif