Crystallography Open Database

Information card for entry 7246391

Preview

Coordinates	7246391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 O7
Calculated formula	C40 H34 O7
SMILES	c1ccccc1COc1ccc(cc1)C1=C(/C(=C/c2cc(c(c(c2)OC)OCc2ccccc2)OC)OC1=O)OCc1ccccc1
Title of publication	Collective synthesis of aspulvinone and its analogues by vinylogous aldol condensation of substituted tetronic acids with aldehydes.
Authors of publication	Yu, Xiaotan; Gu, Xiaoxia; Zhao, Yunpeng; Wang, Fengqing; Sun, Weiguang; Qi, Changxing; Gu, Lianghu; Zhang, Yonghui
Journal of publication	RSC advances
Year of publication	2023
Journal volume	13
Journal issue	7
Pages of publication	4859 - 4864
a	9.5414 ± 0.0002 Å
b	13.4295 ± 0.0003 Å
c	13.5307 ± 0.0003 Å
α	70.624 ± 0.002°
β	84.081 ± 0.002°
γ	82.783 ± 0.002°
Cell volume	1619.12 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0467
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281304 (current)	2023-03-04	cif/ Adding structures of 7246389, 7246390, 7246391, 7246392 via cif-deposit CGI script.	7246391.cif