Crystallography Open Database

Information card for entry 7245956

Preview

Coordinates	7245956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H29 N O
Calculated formula	C38 H29 N O
SMILES	O(/N=C(/c1ccccc1)c1ccc(c2ccccc2)cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Heteropolyacid catalyzed O-alkylation of oximes with alcohols via a carbocation in dimethyl carbonate and mechanism insight
Authors of publication	Zhuang, Hongfeng; Hou, Qin; Han, Feng; Lv, Haotian; Miao, Chengxia
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	1
Pages of publication	310 - 317
a	9.7566 ± 0.001 Å
b	23.006 ± 0.002 Å
c	13.329 ± 0.0013 Å
α	90°
β	109.053 ± 0.002°
γ	90°
Cell volume	2827.9 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.0939
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.0678
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
281471 (current)	2023-03-04	cif/ Updating files of 7245956 Original log message: Adding full bibliography for 7245956.cif.	7245956.cif
279712	2022-12-06	cif/ Adding structures of 7245956 via cif-deposit CGI script.	7245956.cif