Crystallography Open Database

Information card for entry 1558154

Preview

Coordinates	1558154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O3 S
Calculated formula	C17 H17 N O3 S
SMILES	S(=O)(=O)(N1c2ccccc2[C@@H]2[C@H]1OCC2)c1ccc(cc1)C
Title of publication	Pd/Xiang-Phos-catalyzed enantioselective intermolecular carboheterofunctionalization under mild conditions.
Authors of publication	Tao, Mengna; Tu, Youshao; Liu, Yu; Wu, Haihong; Liu, Lu; Zhang, Junliang
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	24
Pages of publication	6283 - 6288
a	8.9043 ± 0.0001 Å
b	10.7948 ± 0.0001 Å
c	31.6319 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3040.46 ± 0.05 Å³
Cell temperature	100 ± 0.4 K
Ambient diffraction temperature	100 ± 0.4 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275856 (current)	2022-06-07	cif/1: Fixing Z values and formulae	1558154.cif
257286	2020-10-06	cif/ Updating files of 1558153, 1558154 Original log message: Adding full bibliography for 1558153--1558154.cif.	1558154.cif
253834	2020-07-06	cif/ Updating files of 1558153, 1558154 Original log message: Adding full bibliography for 1558153--1558154.cif.	1558154.cif
252466	2020-05-30	cif/ Adding structures of 1558153, 1558154 via cif-deposit CGI script.	1558154.cif