Crystallography Open Database

Information card for entry 1574136

Preview

Coordinates	1574136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 I N2 O Se
Calculated formula	C22 H21 I N2 O Se
Title of publication	Observation of the solvent enantio-isotope effect in asymmetric ring-opening of cyclic diaryliodoniums with selenocyanate
Authors of publication	Li, Yuanyuan; Tao, Chenyu; Duan, Longhui; Gu, Zhenhua
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	15
Pages of publication	6488 - 6494
a	9.3735 ± 0.0005 Å
b	11.1993 ± 0.0006 Å
c	11.3482 ± 0.0005 Å
α	63.903 ± 0.005°
β	80.905 ± 0.004°
γ	86.542 ± 0.004°
Cell volume	1056.34 ± 0.1 Å³
Cell temperature	293.3 ± 0.5 K
Ambient diffraction temperature	293.3 ± 0.5 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1086
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for significantly intense reflections	0.2514
Weighted residual factors for all reflections included in the refinement	0.2709
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
300635 (current)	2025-07-06	cif/ Updating files of 1574135, 1574136 Original log message: Adding full bibliography for 1574135--1574136.cif.	1574136.cif
298380	2025-03-12	cif/ Adding structures of 1574135, 1574136 via cif-deposit CGI script.	1574136.cif