Crystallography Open Database

Information card for entry 7246166

Preview

Coordinates	7246166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N O3
Calculated formula	C19 H19 N O3
SMILES	O=C(N1c2c(cccc2)[C@@]2(OCCO[C@H]12)C)Cc1ccccc1.O=C(N1c2c(cccc2)[C@]2(OCCO[C@@H]12)C)Cc1ccccc1
Title of publication	Electrochemical oxidative cascade cyclization of olefinic amides and alcohols leading to the synthesis of alkoxylated 4H-3,1-benzoxazines and indolines
Authors of publication	Wei, Wan-Jie; Zhan, Lei; Jiang, Cai-Na; Tang, Hai-Tao; Pan, Ying-Ming; Ma, Xian-Li; Mo, Zu-Yu
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	3
Pages of publication	928 - 933
a	18.0732 ± 0.0003 Å
b	8.28431 ± 0.00018 Å
c	20.8875 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3127.36 ± 0.1 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
281482 (current)	2023-03-04	cif/ Updating files of 7246166 Original log message: Adding full bibliography for 7246166.cif.	7246166.cif
280450	2023-01-20	cif/ Adding structures of 7246166 via cif-deposit CGI script.	7246166.cif