Crystallography Open Database

Information card for entry 7062091

7062090 << 7062091 >> 7062092

Preview

Coordinates	7062091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 N0 O3
Calculated formula	C21 H18 O3
SMILES	O=C(C1=C(c2ccccc2)[C@@H]2C(=O)O[C@H]1CCC2)c1ccccc1
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	9.4483 ± 0.0001 Å
b	9.97 ± 0.0001 Å
c	9.7662 ± 0.0002 Å
α	90°
β	118.501 ± 0.002°
γ	90°
Cell volume	808.48 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	7062091.cif
279484	2022-11-23	cif/ Adding structures of 7062089, 7062090, 7062091, 7062092 via cif-deposit CGI script.	7062091.cif