Crystallography Open Database

Information card for entry 4033886

Preview

Coordinates	4033886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 N O2 S
Calculated formula	C32 N O2 S
SMILES	S(=O)(=O)(N1C(=C(C=C(c2ccccc2)c2c1cccc2)C(=C)C)c1ccccc1)c1ccc(cc1)C
Title of publication	Palladium(II)/Lewis Acid Cocatalyzed Oxidative Annulation of 2-Alkenylanilines and Propargylic Esters: An Access to Benzo[<i>b</i>]azepines.
Authors of publication	Qiao, Hong; Zhang, Shengjun; Li, Kangkang; Cao, Zhengqiang; Zeng, Fanlong
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	10843 - 10851
a	9.605 ± 0.008 Å
b	10.338 ± 0.009 Å
c	13.999 ± 0.012 Å
α	102.399 ± 0.018°
β	94.702 ± 0.017°
γ	106.263 ± 0.018°
Cell volume	1288.3 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.2187
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.2557
Weighted residual factors for all reflections included in the refinement	0.3503
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
222459 (current)	2019-11-04	cif/ Adding structures of 4033886 via cif-deposit CGI script.	4033886.cif