Crystallography Open Database

Information card for entry 1571287

Preview

Coordinates	1571287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H25 F3 O5 S2
Calculated formula	C31 H25 F3 O5 S2
SMILES	[S+]1(c2c(c3c1cccc3)cccc2)C1(C(c2ccccc2)(C1)c1ccccc1)C(=O)OCC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Reactivity of α-diazo sulfonium salts: rhodium-catalysed ring expansion of indenes to naphthalenes.
Authors of publication	Timmann, Sven; Wu, Tun-Hui; Golz, Christopher; Alcarazo, Manuel
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	16
Pages of publication	5938 - 5943
a	12.1265 ± 0.0005 Å
b	11.7452 ± 0.0005 Å
c	19.7744 ± 0.0009 Å
α	90°
β	106.223 ± 0.002°
γ	90°
Cell volume	2704.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
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
291570 (current)	2024-05-05	cif/ Updating files of 1571276, 1571277, 1571278, 1571279, 1571280, 1571281, 1571282, 1571283, 1571284, 1571285, 1571286, 1571287, 1571288, 1571289, 1571290 Original log message: Adding full bibliography for 1571276--1571290.cif.	1571287.cif
290628	2024-03-26	cif/ Adding structures of 1571276, 1571277, 1571278, 1571279, 1571280, 1571281, 1571282, 1571283, 1571284, 1571285, 1571286, 1571287, 1571288, 1571289, 1571290 via cif-deposit CGI script.	1571287.cif