Crystallography Open Database

Information card for entry 1546560

Preview

Coordinates	1546560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 O7
Calculated formula	C29 H26 O7
SMILES	O1COc2cc3[C@@H](CC(=C(\Cc4ccc(cc4)C(=O)OC)C(=O)C)\Oc3cc12)c1ccc(OC)cc1
Title of publication	Phosphine-Catalyzed Enantioselective [4 + 2] Annulation of o-Quinone Methides with Allene Ketones
Authors of publication	Wang, Zhen; Wang, Tianli; Yao, Weijun; Lu, Yixin
Journal of publication	Organic Letters
Year of publication	2017
a	11.2281 ± 0.0005 Å
b	9.6521 ± 0.0005 Å
c	24.3706 ± 0.0011 Å
α	90°
β	101.793 ± 0.002°
γ	90°
Cell volume	2585.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.044
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1546560.html