Crystallography Open Database

Information card for entry 7133414

Preview

Coordinates	7133414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Br O
Calculated formula	C21 H15 Br O
Title of publication	Catalytic asymmetric construction of bridged bicyclo[<i>m</i>.3.1] rings using an intramolecular Diels-Alder reaction.
Authors of publication	Li, Kai; Zhao, Zhengxing; Qin, Wenling; Liu, Yidong; Yan, Hailong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	71
Pages of publication	9570 - 9573
a	15.1076 ± 0.0005 Å
b	10.0376 ± 0.0005 Å
c	20.6682 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3134.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0757
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294429 (current)	2024-09-06	cif/ Updating files of 7133411, 7133412, 7133413, 7133414, 7133415, 7133416, 7133417, 7133418, 7133419, 7133420 Original log message: Adding full bibliography for 7133411--7133420.cif.	7133414.cif
293566	2024-07-28	cif/ Adding structures of 7133411, 7133412, 7133413, 7133414, 7133415, 7133416, 7133417, 7133418, 7133419, 7133420 via cif-deposit CGI script.	7133414.cif