Crystallography Open Database

Information card for entry 7062092

7062091 << 7062092 >> 7062093

Preview

Coordinates	7062092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O4
Calculated formula	C22 H20 O4
SMILES	O(C(=O)C1=C(C(=C(O)CCC1)C(=O)c1ccccc1)c1ccccc1)C
Title of publication	Catalytic synthesis of seven-membered carbocycles via ring expansion of cyclic β-ketoesters
Authors of publication	Chen, Li; Huang, Huangjiang; Luo, Benlong; Liu, Jinggong; Yang, Shuang; Fang, Xinqiang
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	1
Pages of publication	41 - 45
a	6.593 Å
b	15.2549 ± 0.0001 Å
c	17.5307 ± 0.0001 Å
α	90°
β	93.182 ± 0.001°
γ	90°
Cell volume	1760.44 ± 0.015 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281496 (current)	2023-03-04	cif/ Updating files of 7062089, 7062090, 7062091, 7062092 Original log message: Adding full bibliography for 7062089--7062092.cif.	7062092.cif
279484	2022-11-23	cif/ Adding structures of 7062089, 7062090, 7062091, 7062092 via cif-deposit CGI script.	7062092.cif