Crystallography Open Database

Information card for entry 7245194

Preview

Coordinates	7245194.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	LXF-118-nl
Formula	C14 H16 N2 O3
Calculated formula	C14 H16 N2 O3
SMILES	O=C(NCC(=O)OC)c1[nH]c2c(c1)c(cc(c2)C)C
Title of publication	Sustainable multicomponent indole synthesis with broad scope
Authors of publication	Lei, Xiaofang; Angeli, Giasemi K.; Neochoritis, Constantinos G.; Dömling, Alexander
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	16
Pages of publication	6168 - 6171
a	15.1633 ± 0.001 Å
b	5.1388 ± 0.0003 Å
c	17.4106 ± 0.0011 Å
α	90°
β	101.494 ± 0.003°
γ	90°
Cell volume	1329.45 ± 0.14 Å³
Cell temperature	209.99 K
Ambient diffraction temperature	209.99 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	0.0426
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278423 (current)	2022-10-07	cif/ Updating files of 7245194, 7245195 Original log message: Adding full bibliography for 7245194--7245195.cif.	7245194.cif
276857	2022-07-23	cif/ Adding structures of 7245194, 7245195 via cif-deposit CGI script.	7245194.cif