Crystallography Open Database

Information card for entry 7128412

Preview

Coordinates	7128412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 O4
Calculated formula	C18 H12 O4
SMILES	Oc1c(cccc1)C(=O)/C=C/C1=COc2c(C1=O)cccc2
Title of publication	Asymmetric construction of six vicinal stereogenic centers on hexahydroxanthones <i>via</i> organocatalytic one-pot reactions.
Authors of publication	Zhang, Min; He, Xue-Wen; Xiong, Ya; Zuo, Xiong; Zhou, Wei; Liu, Xiong-Li
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	55
Pages of publication	6764 - 6767
a	23.3436 ± 0.0014 Å
b	4.9735 ± 0.0003 Å
c	11.5943 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1346.09 ± 0.13 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268513 (current)	2021-09-06	cif/ Updating files of 7128410, 7128411, 7128412 Original log message: Adding full bibliography for 7128410--7128412.cif.	7128412.cif
265796	2021-06-05	cif/ Adding structures of 7128410, 7128411, 7128412 via cif-deposit CGI script.	7128412.cif