Crystallography Open Database

Information card for entry 1558153

Preview

Coordinates	1558153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O5 S
Calculated formula	C25 H23 N O5 S
SMILES	S(=O)(=O)(N1c2ccccc2[C@H]2C[C@@H](O[C@@H]12)c1ccc(cc1)C(=O)OC)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	5.9143 ± 0.0001 Å
b	12.5172 ± 0.0003 Å
c	14.5829 ± 0.0003 Å
α	90°
β	97.421 ± 0.002°
γ	90°
Cell volume	1070.54 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0532
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
257286 (current)	2020-10-06	cif/ Updating files of 1558153, 1558154 Original log message: Adding full bibliography for 1558153--1558154.cif.	1558153.cif
253834	2020-07-06	cif/ Updating files of 1558153, 1558154 Original log message: Adding full bibliography for 1558153--1558154.cif.	1558153.cif
252466	2020-05-30	cif/ Adding structures of 1558153, 1558154 via cif-deposit CGI script.	1558153.cif