Crystallography Open Database

Information card for entry 1570216

Preview

Coordinates	1570216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br O3 P S
Calculated formula	C20 H16 Br O3 P S
SMILES	Brc1ccc(/C=C/SP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
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	6.1164 ± 0.0002 Å
b	8.8641 ± 0.0003 Å
c	34.4839 ± 0.0011 Å
α	90°
β	90.615 ± 0.001°
γ	90°
Cell volume	1869.48 ± 0.11 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1944
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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.	1570216.cif
287168	2023-10-31	cif/ Adding structures of 1570215, 1570216 via cif-deposit CGI script.	1570216.cif