Crystallography Open Database

Information card for entry 4124737

Preview

Coordinates	4124737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 N2 O3
Calculated formula	C40 H42 N2 O3
SMILES	O(c1ccc(C(N(Cc2ccccc2)Cc2ccccc2)(C(=O)OCC)CN(Cc2ccccc2)Cc2ccccc2)cc1)C
Title of publication	Palladium-Catalyzed Formal Insertion of Carbenoids into Aminals via C-N Bond Activation.
Authors of publication	Qin, Guiping; Li, Lixin; Li, Jiawen; Huang, Hanmin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	39
Pages of publication	12490 - 12493
a	11.2652 ± 0.0016 Å
b	11.3454 ± 0.0016 Å
c	15.177 ± 0.002 Å
α	87.375 ± 0.002°
β	75.015 ± 0.002°
γ	63.975 ± 0.002°
Cell volume	1678.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4124737.cif
170009	2015-11-05	cif/ Adding structures of 4124737 via cif-deposit CGI script.	4124737.cif