Crystallography Open Database

Information card for entry 4037669

Preview

Coordinates	4037669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 O6 S
Calculated formula	C26 H22 O6 S
SMILES	S(=O)(=O)([C@@]12C(=Cc3c(OC)c(OC)ccc3[C@@H]1Oc1c(C2=O)cccc1)C)c1ccccc1.S(=O)(=O)([C@]12C(=Cc3c(OC)c(OC)ccc3[C@H]1Oc1c(C2=O)cccc1)C)c1ccccc1
Title of publication	Construction of Sulfonyl Dihydrobenzo[<i>c</i>]xanthen-7-ones Core via NH<sub>4</sub>OAc/PdCl<sub>2</sub>/CuCl<sub>2</sub>-Mediated Double Cyclocondensation of α-Sulfonyl <i>o</i>-Hydroxyacetophenones with 2-Allylbenzaldehydes.
Authors of publication	Hsueh, Nai-Chen; Tsai, Min-Chen; Chang, Meng-Yang; Chen, Hsing-Yin
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	8.9974 ± 0.0004 Å
b	11.1134 ± 0.0005 Å
c	12.3498 ± 0.0006 Å
α	109.144 ± 0.003°
β	96.624 ± 0.003°
γ	105.578 ± 0.003°
Cell volume	1095.29 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
245176 (current)	2019-12-14	cif/ Adding structures of 4037669, 4037670, 4037671, 4037672, 4037673, 4037674, 4037675, 4037676 via cif-deposit CGI script.	4037669.cif