Crystallography Open Database

Information card for entry 1520682

1520681 << 1520682 >> 1520683

Preview

Coordinates	1520682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N3 O5 S
Calculated formula	C26 H19 N3 O5 S
SMILES	C(C(=O)Nc1cccc2cccnc12)(CS(=O)(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
Title of publication	Pd(II)-Catalyzed Direct Sulfonylation of Unactivated C(sp(3))-H Bonds with Sodium Sulfinates.
Authors of publication	Rao, Wei-Hao; Zhan, Bei-Bei; Chen, Kai; Ling, Peng-Xiang; Zhang, Zhuo-Zhuo; Shi, Bing-Feng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3552 - 3555
a	10.4761 ± 0.0005 Å
b	10.8361 ± 0.0002 Å
c	11.3358 ± 0.0006 Å
α	76.911 ± 0.001°
β	61.867 ± 0.001°
γ	86.563 ± 0.002°
Cell volume	1103.68 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0544
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
154782 (current)	2015-09-06	cif/ Updating files of 1520682 Original log message: Adding full bibliography for 1520682.cif.	1520682.cif
139701	2015-06-27	cif/ Adding structures of 1520682 via cif-deposit CGI script.	1520682.cif