Crystallography Open Database

Information card for entry 7157804

Preview

Coordinates	7157804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 O5
Calculated formula	C17 H16 O5
SMILES	O1c2ccccc2[C@H](C2=C1CCCC2=O)CC(=O)C(=O)OC
Title of publication	Asymmetric synthesis of 9-alkyl tetrahydroxanthenones <i>via</i> tandem asymmetric Michael/cyclization promoted by chiral phosphoric acid.
Authors of publication	Gao, Yu-Qi; Hou, Yi; Chen, Junhan; Zhen, Yanxia; Xu, Dongyang; Zhang, Hongli; Wei, Hongbo; Xie, Weiqing
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	2
Pages of publication	348 - 354
a	9.5125 ± 0.0009 Å
b	10.2643 ± 0.001 Å
c	14.9575 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1460.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
261762 (current)	2021-02-05	cif/ Updating files of 7157804 Original log message: Adding full bibliography for 7157804.cif.	7157804.cif
259806	2020-12-11	cif/ Adding structures of 7157804 via cif-deposit CGI script.	7157804.cif