Crystallography Open Database

Information card for entry 1546110

Preview

Coordinates	1546110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl2 N2 O2
Calculated formula	C28 H24 Cl2 N2 O2
SMILES	c1(ccccc1)N1[C@H](C([C@H](c2ccccc2)O1)=N(c1ccccc1)=O)c1ccccc1.c1(ccccc1)N1[C@H](c2ccccc2)C([C@@H](c2ccccc2)O1)=N(c1ccccc1)=O.C(Cl)Cl.C(Cl)Cl
Title of publication	Ground-State Dioxygen Undergoes Metal-Free [3+2]-Annulations with Allenes and Nitrosoarenes Under Ambient Conditions
Authors of publication	Liu, Rai-Shung; Liu, Jinxian; Skaria, Manisha; Sharma, Pankaj; Chiang, Yun-Wei
Journal of publication	Chem. Sci.
Year of publication	2017
a	16.42 ± 0.002 Å
b	5.9044 ± 0.0008 Å
c	25.212 ± 0.003 Å
α	90°
β	90.487 ± 0.004°
γ	90°
Cell volume	2444.2 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.2885
Residual factor for significantly intense reflections	0.2542
Weighted residual factors for significantly intense reflections	0.5938
Weighted residual factors for all reflections included in the refinement	0.6117
Goodness-of-fit parameter for all reflections included in the refinement	2.629
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
196954 (current)	2017-05-25	cif/ Adding structures of 1546108, 1546109, 1546110, 1546111 via cif-deposit CGI script.	1546110.cif