Crystallography Open Database

Information card for entry 1570236

Preview

Coordinates	1570236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F2 O2 Se
Calculated formula	C20 H18 F2 O2 Se
SMILES	[Se]([C@H](C(=O)Oc1c(cccc1C)C)[C@@H]1C(=C)C1(F)F)c1ccccc1.[Se]([C@@H](C(=O)Oc1c(cccc1C)C)[C@H]1C(=C)C1(F)F)c1ccccc1
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	10.8764 ± 0.001 Å
b	12.9635 ± 0.0012 Å
c	12.9906 ± 0.0012 Å
α	90°
β	92.134 ± 0.004°
γ	90°
Cell volume	1830.4 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
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	0.0296
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1570236.cif
287259	2023-11-05	cif/ Adding structures of 1570235, 1570236 via cif-deposit CGI script.	1570236.cif