Crystallography Open Database

Information card for entry 4035511

Preview

Coordinates	4035511.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ANB
Formula	C17 H22 O4
Calculated formula	C17 H22 O4
SMILES	O(c1cc(C2(CC2)C(=O)CC(=C)C)cc(OC)c1OC)C
Title of publication	Oxidative Ring Contraction of Cyclobutenes: General Approach to Cyclopropylketones including Mechanistic Insights.
Authors of publication	Baumann, Andreas N.; Schüppel, Franziska; Eisold, Michael; Kreppel, Andrea; de Vivie-Riedle, Regina; Didier, Dorian
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	9
Pages of publication	4905 - 4921
a	7.2837 ± 0.0003 Å
b	8.587 ± 0.0003 Å
c	24.8197 ± 0.0009 Å
α	90°
β	90.172 ± 0.001°
γ	90°
Cell volume	1552.34 ± 0.1 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	3
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	0.0464
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
226959 (current)	2019-11-11	cif/ Adding structures of 4035511 via cif-deposit CGI script.	4035511.cif