Crystallography Open Database

Information card for entry 4515609

Preview

Coordinates	4515609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Br N O
Calculated formula	C21 H22 Br N O
SMILES	Brc1ccc(/C=C/2[C@@H]3ON([C@@H](C3)c3c2cccc3)C(C)(C)C)cc1.Brc1ccc(/C=C/2[C@H]3ON([C@H](C3)c3c2cccc3)C(C)(C)C)cc1
Title of publication	Rh(III)-Catalyzed Mild Coupling of Nitrones and Azomethine Imines with Alkylidenecyclopropanes via C‒H Activation: Facile Access to Bridged Cycles
Authors of publication	Bai, Dachang; Xu, Teng; Ma, Chaorui; Zheng, Xin; Liu, Bingxian; Xie, Fang; Li, Xingwei
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	4194
a	8.6881 ± 0.0005 Å
b	9.8467 ± 0.0005 Å
c	11.0731 ± 0.001 Å
α	94.586 ± 0.006°
β	91.58 ± 0.006°
γ	105.361 ± 0.005°
Cell volume	909.36 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
225753 (current)	2019-11-10	cif/ Adding structures of 4515609 via cif-deposit CGI script.	4515609.cif