Crystallography Open Database

Information card for entry 1572173

Preview

Coordinates	1572173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H46 N2 O4
Calculated formula	C28 H46 N2 O4
SMILES	N1(OC(Cc2c(ON3C(CCCC3(C)C)(C)C)cccc2)C(=O)OC)C(CCCC1(C)C)(C)C
Title of publication	Intermolecular radical oxyalkylation of arynes with alkenes and TEMPO.
Authors of publication	Bhattacharya, Debkanta; Scherübl, Maximilian; Daniliuc, Constantin G.; Studer, Armido
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	34
Pages of publication	13712 - 13716
a	11.4757 ± 0.0002 Å
b	7.6251 ± 0.0002 Å
c	30.9076 ± 0.0007 Å
α	90°
β	99.557 ± 0.001°
γ	90°
Cell volume	2666.98 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0499
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	single crystal
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294492 (current)	2024-09-06	cif/ Updating files of 1572173, 1572174 Original log message: Adding full bibliography for 1572173--1572174.cif.	1572173.cif
293553	2024-07-27	cif/ Adding structures of 1572173, 1572174 via cif-deposit CGI script.	1572173.cif