Crystallography Open Database

Information card for entry 7124846

Preview

Coordinates	7124846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H40 Br2 N2 O6
Calculated formula	C42 H40 Br2 N2 O6
Title of publication	Asymmetric synthesis of bicyclic dihydropyrans via organocatalytic inverse-electron-demand oxo-Diels-Alder reactions of enolizable aliphatic aldehydes.
Authors of publication	Li, Jun-Long; Yang, Kai-Chuan; Li, Yi; Li, Qiang; Zhu, Hong-Ping; Han, Bo; Peng, Cheng; Zhi, Yong-Gang; Gou, Xiao-Jun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	70
Pages of publication	10617 - 10620
a	9.5936 ± 0.0004 Å
b	17.0134 ± 0.0007 Å
c	12.402 ± 0.0005 Å
α	90°
β	111.095 ± 0.005°
γ	90°
Cell volume	1888.6 ± 0.15 Å³
Cell temperature	292.71 ± 0.1 K
Ambient diffraction temperature	292.71 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234280 (current)	2019-11-23	cif/ Adding structures of 7124846 via cif-deposit CGI script.	7124846.cif