Crystallography Open Database

Information card for entry 7247300

Preview

Coordinates	7247300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O
Calculated formula	C23 H21 N O
SMILES	O=C(c1ccccc1)/C=C(\Nc1ccc(cc1)C)Cc1ccccc1
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	5.8318 ± 0.0004 Å
b	11.6046 ± 0.0008 Å
c	26.5835 ± 0.0015 Å
α	86.525 ± 0.005°
β	87.942 ± 0.005°
γ	87.181 ± 0.005°
Cell volume	1792.6 ± 0.2 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
287352 (current)	2023-11-06	cif/ Updating files of 7247297, 7247298, 7247299, 7247300, 7247301 Original log message: Adding full bibliography for 7247297--7247301.cif.	7247300.cif
285961	2023-09-02	cif/ Adding structures of 7247297, 7247298, 7247299, 7247300, 7247301 via cif-deposit CGI script.	7247300.cif