Crystallography Open Database

Information card for entry 7240266

Preview

Coordinates	7240266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O4
Calculated formula	C22 H23 N O4
SMILES	c1cccc2c1c(c(c1ccccc1)n2C)C(C(=O)OCC)C(=O)OCC
Title of publication	Visible-light-induced photocatalyst-free C-3 functionalization of indoles with diethyl bromomalonate
Authors of publication	Gu, Guangmiao; Huang, Mengmeng; Kim, Jung Keun; Zhang, Jianye; Li, Yabo; Wu, Yangjie
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	8
Pages of publication	2543 - 2548
a	13.2745 ± 0.0008 Å
b	7.8001 ± 0.0002 Å
c	24.2247 ± 0.0014 Å
α	90°
β	129.278 ± 0.01°
γ	90°
Cell volume	1941.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.063
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
257579 (current)	2020-10-06	cif/ Updating files of 7240266 Original log message: Adding full bibliography for 7240266.cif.	7240266.cif
251671	2020-05-05	cif/ Updating files of 7240266 Original log message: Adding full bibliography for 7240266.cif.	7240266.cif
250434	2020-04-07	cif/ Adding structures of 7240266 via cif-deposit CGI script.	7240266.cif