Crystallography Open Database

Information card for entry 4514169

Preview

Coordinates	4514169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H29 Cl F6 N2 O3
Calculated formula	C42 H29 Cl F6 N2 O3
Title of publication	Lewis-Base-Catalyzed Asymmetric [3 + 3] Annulation Reaction of Morita‒Baylis‒Hillman Carbonates: Enantioselective Synthesis of Spirocyclohexenes
Authors of publication	Yang, Wenjun; Sun, Wei; Zhang, Cheng; Wang, Qijun; Guo, Zhenyan; Mao, Biming; Liao, Jianning; Guo, Hongchao
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	5
Pages of publication	3142
a	8.9232 ± 0.0014 Å
b	17.371 ± 0.003 Å
c	23.537 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3648.4 ± 1.1 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
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	0.0556
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
199566 (current)	2017-08-05	cif/ Updating files of 4514169 Original log message: Adding full bibliography for 4514169.cif.	4514169.cif
198934	2017-07-25	cif/ Adding structures of 4514169 via cif-deposit CGI script.	4514169.cif