Crystallography Open Database

Information card for entry 1556037

Preview

Coordinates	1556037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 O2
Calculated formula	C23 H18 O2
SMILES	O=C(C1=C(O[C@@H](C1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Organocatalytic Cloke-Wilson Rearrangement: DABCO-Catalyzed Ring Expansion of Cyclopropyl Ketones to 2,3-Dihydrofurans.
Authors of publication	Zhang, Jingfang; Tang, Yuhai; Wei, Wen; Wu, Yong; Li, Yang; Zhang, Junjie; Zheng, Yuansuo; Xu, Silong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	12
Pages of publication	3043 - 3046
a	6.0965 ± 0.0003 Å
b	7.8294 ± 0.0003 Å
c	17.9271 ± 0.0008 Å
α	90°
β	96.951 ± 0.002°
γ	90°
Cell volume	849.41 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1389
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
239358 (current)	2019-11-24	cif/ Adding structures of 1556037 via cif-deposit CGI script.	1556037.cif