Crystallography Open Database

Information card for entry 4518822

Preview

Coordinates	4518822.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 O4
Calculated formula	C15 H22 O4
SMILES	O(C(C)(C)C)C(=O)C[C@@H]1[C@H]2[C@@](OC1)(C=CC(=O)C2)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	9.7823 ± 0.0005 Å
b	6.7565 ± 0.0003 Å
c	11.0023 ± 0.0005 Å
α	90°
β	90.42 ± 0.002°
γ	90°
Cell volume	727.17 ± 0.06 Å³
Cell temperature	246 ± 2 K
Ambient diffraction temperature	246 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	4518822.cif
266535	2021-06-18	cif/ Adding structures of 4518822 via cif-deposit CGI script.	4518822.cif