Crystallography Open Database

Information card for entry 7225836

Preview

Coordinates	7225836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 O5
Calculated formula	C34 H26 O5
SMILES	C1(=C(C(C(=C(C)O1)C(=O)OCc1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
Title of publication	DABCO Catalyzed Unusual Formal [4+2] Cycloaddition of 3-acyl (or alkoxycarbonyl)-1,4-enediones with 2,3-butadienoates: An Effective Access to Construct Highly Functionalized Pyrans
Authors of publication	Meng, Xiang-Suo; Jiang, Shan; Xu, Xiaoyun; Wu, Qiangxian; Gu, Yucheng; SHI, De-Qing
Journal of publication	RSC Adv.
Year of publication	2016
a	10.1218 ± 0.0014 Å
b	11.3596 ± 0.0016 Å
c	12.4854 ± 0.0018 Å
α	101.15 ± 0.002°
β	109.815 ± 0.002°
γ	92.281 ± 0.002°
Cell volume	1316.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1789
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
184263 (current)	2016-07-06	cif/ Adding structures of 7225836 via cif-deposit CGI script.	7225836.cif