Crystallography Open Database

Information card for entry 1570235

Preview

Coordinates	1570235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 F2 O2 S
Calculated formula	C22 H22 F2 O2 S
Title of publication	A highly diastereoselective strain-release Doyle-Kirmse reaction: access to functionalized difluoro(methylene)cyclopropanes.
Authors of publication	Midya, Suparnak; Hari, Durga Prasad
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	46
Pages of publication	13560 - 13567
a	10.1488 ± 0.0005 Å
b	13.7389 ± 0.0007 Å
c	15.2173 ± 0.0008 Å
α	68.135 ± 0.002°
β	83.265 ± 0.002°
γ	86.091 ± 0.002°
Cell volume	1954.89 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
288736 (current)	2024-01-06	cif/ Updating files of 1570235, 1570236 Original log message: Adding full bibliography for 1570235--1570236.cif.	1570235.cif
287259	2023-11-05	cif/ Adding structures of 1570235, 1570236 via cif-deposit CGI script.	1570235.cif