Crystallography Open Database

Information card for entry 1570215

Preview

Coordinates	1570215.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N O5 P S2
Calculated formula	C25 H22 N O5 P S2
SMILES	P(=O)(Sc1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1)(Oc1ccccc1)Oc1ccccc1
Title of publication	Gold-catalyzed alkenylation and arylation of phosphorothioates.
Authors of publication	Urvashi, ?; Mishra, Sampoorna; Patil, Nitin T.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	45
Pages of publication	13134 - 13139
a	9.5321 ± 0.0003 Å
b	9.6051 ± 0.0003 Å
c	15.298 ± 0.0005 Å
α	79.403 ± 0.002°
β	76.551 ± 0.002°
γ	68.694 ± 0.002°
Cell volume	1261.46 ± 0.07 Å³
Cell temperature	270 K
Ambient diffraction temperature	270 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288769 (current)	2024-01-06	cif/ Updating files of 1570215, 1570216 Original log message: Adding full bibliography for 1570215--1570216.cif.	1570215.cif
287168	2023-10-31	cif/ Adding structures of 1570215, 1570216 via cif-deposit CGI script.	1570215.cif