Crystallography Open Database

Information card for entry 4517169

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Structure parameters

Formula	C11 H22 O2
Calculated formula	C11 H22 O2
SMILES	O[C@]1(CCC(C)(C)[C@H]1C)CCCO.O[C@@]1(CCC(C)(C)[C@@H]1C)CCCO
Title of publication	Radical Philicity Inversion in Co- and Fe-Catalyzed Hydrogen-Atom-Transfer-Initiated Cyclizations of Unsaturated Acylsilanes
Authors of publication	Wu, Bin; Zhu, Rong
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	10
Journal issue	1
Pages of publication	510
a	9.6851 ± 0.0003 Å
b	7.3807 ± 0.0003 Å
c	31.3965 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2244.31 ± 0.14 Å³
Cell temperature	180.01 ± 0.12 K
Ambient diffraction temperature	180.01 ± 0.12 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1797
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517169.cif
246531	2020-01-04	cif/ Updating files of 4517169 Original log message: Adding full bibliography for 4517169.cif.	4517169.cif
245063	2019-12-14	cif/ Adding structures of 4517169 via cif-deposit CGI script.	4517169.cif