Crystallography Open Database

Information card for entry 7119045

7119044 << 7119045 >> 7119046

Preview

Coordinates	7119045.cif
External links	PubChem

Structure parameters

Formula	C23 H17 N O4 S
Calculated formula	C23 H17 N O4 S
SMILES	S([C@](N1C(=O)c2ccccc2C1=O)(c1ccccc1)C(=O)OC)c1ccccc1
Title of publication	The Rh(II)-catalyzed formal N-S bond insertion reaction of aryldiazoacetates into N-phenyl-sulfenyl phthalimide
Authors of publication	Zhuang Song; Yizhou Wu; Tao Xin; Chao Jin; Xiaoan Wen; Hongbin Sun; Qing-Long Xu
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6079
a	8.33 ± 0.0017 Å
b	12.431 ± 0.003 Å
c	9.528 ± 0.0019 Å
α	90°
β	93.09 ± 0.03°
γ	90°
Cell volume	985.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1107
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1655
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119045.cif
183988	2016-06-27	cif/ Adding structures of 7119045 via cif-deposit CGI script.	7119045.cif