Crystallography Open Database

Information card for entry 7247297

Preview

Coordinates	7247297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H33 N O5
Calculated formula	C40 H33 N O5
SMILES	O=C(N(c1c(c2ccc(c3ccccc3)cc2)c(=O)oc(c1)c1ccccc1)CCc1cc(OC)c(OC)cc1)c1ccccc1
Title of publication	Green and effective synthesis of multisubstituted α-pyrones via K2CO3 catalyzed formal insertion of ketenimines into C(CO)–C bonds of 1,3-diketones
Authors of publication	Luo, Jian; Zhong, Ai-Qing; Qiu, Jia-Hao; Liu, Xiong-Wei; Tian, You-Ping; Zhang, Bao-Hua; Chen, Guo-Shu; Shu, Wei; Liu, Yun-Lin
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	20
Pages of publication	8057 - 8067
a	13.552 ± 0.0014 Å
b	10.2862 ± 0.001 Å
c	23.234 ± 0.003 Å
α	90°
β	95.963 ± 0.01°
γ	90°
Cell volume	3221.3 ± 0.6 Å³
Cell temperature	292.99 ± 0.1 K
Ambient diffraction temperature	292.99 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1788
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287352 (current)	2023-11-06	cif/ Updating files of 7247297, 7247298, 7247299, 7247300, 7247301 Original log message: Adding full bibliography for 7247297--7247301.cif.	7247297.cif
285961	2023-09-02	cif/ Adding structures of 7247297, 7247298, 7247299, 7247300, 7247301 via cif-deposit CGI script.	7247297.cif