Crystallography Open Database

Information card for entry 1570331

Preview

Coordinates	1570331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 I N2 O10
Calculated formula	C26 H33 I N2 O10
Title of publication	<i>para</i>-Selective dearomatization of phenols by I(i)/I(iii) catalysis-based fluorination.
Authors of publication	Stünkel, Timo; Siebold, Kathrin; Okumatsu, Daichi; Murata, Kazuki; Ruyet, Louise; Daniliuc, Constantin G.; Gilmour, Ryan
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	46
Pages of publication	13574 - 13580
a	7.0038 ± 0.0001 Å
b	15.9234 ± 0.0002 Å
c	28.8087 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3212.87 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0305
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	single crystal
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288744 (current)	2024-01-06	cif/ Updating files of 1570328, 1570329, 1570330, 1570331 Original log message: Adding full bibliography for 1570328--1570331.cif.	1570331.cif
287674	2023-11-18	cif/ Adding structures of 1570328, 1570329, 1570330, 1570331 via cif-deposit CGI script.	1570331.cif