Crystallography Open Database

Information card for entry 4025872

Preview

Coordinates	4025872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 O6
Calculated formula	C25 H30 O6
SMILES	C1(Cc2c(C(C1)(C)c1cc(c(cc1)OC)OC)cccc2)(C(=O)OCC)C(=O)OCC
Title of publication	A Gallium-Catalyzed Cycloisomerization/Friedel-Crafts Tandem
Authors of publication	Hui-Jing Li; Régis Guillot; Vincent Gandon
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8435 - 8449
a	7.2634 ± 0.0004 Å
b	11.5796 ± 0.0006 Å
c	13.9766 ± 0.0007 Å
α	109.372 ± 0.001°
β	94.344 ± 0.001°
γ	99.475 ± 0.001°
Cell volume	1083.07 ± 0.1 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0439
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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