Crystallography Open Database

Information card for entry 1558158

Preview

Coordinates	1558158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O2
Calculated formula	C20 H28 O2
SMILES	O1[C@]2([C@]3(OCCCC3)[C@H](CC2(C)C)C1(C)C)c1ccccc1
Title of publication	Heterogeneous catalysis for the tandem cyclisation of unsaturated alcohols
Authors of publication	Seijo, Lorenzo; Ondet, Pierrick; Olivero, Sandra; Duñach, Elisabet
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	25
Pages of publication	10479 - 10483
a	8.5365 ± 0.0003 Å
b	12.2999 ± 0.0003 Å
c	16.448 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1727.01 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
257786 (current)	2020-10-06	cif/ Updating files of 1558158 Original log message: Adding full bibliography for 1558158.cif.	1558158.cif
253947	2020-07-06	cif/ Updating files of 1558158 Original log message: Adding full bibliography for 1558158.cif.	1558158.cif
252473	2020-05-30	cif/ Adding structures of 1558158 via cif-deposit CGI script.	1558158.cif