Crystallography Open Database

Information card for entry 4037672

Preview

Coordinates	4037672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 O6 S
Calculated formula	C29 H28 O6 S
SMILES	S(=O)(=O)(c1ccc(C(C)C)cc1)[C@@]12[C@@H](Oc3ccccc3C1=O)c1ccc(OC)c(OC)c1C=C2C.S(=O)(=O)(c1ccc(C(C)C)cc1)[C@]12[C@H](Oc3ccccc3C1=O)c1ccc(OC)c(OC)c1C=C2C
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	10.1806 ± 0.0011 Å
b	22.707 ± 0.002 Å
c	11.1057 ± 0.0013 Å
α	90°
β	107.658 ± 0.005°
γ	90°
Cell volume	2446.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0862
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	4037672.cif