Crystallography Open Database

Information card for entry 7244046

Preview

Coordinates	7244046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 Br N2 O2
Calculated formula	C19 H15 Br N2 O2
SMILES	Brc1cc2c(cc1)CCN1[C@H]2[C@@](c2c1cccc2)(C#N)C(=O)OC.Brc1cc2c(cc1)CCN1[C@@H]2[C@](c2c1cccc2)(C#N)C(=O)OC
Title of publication	Harnessing visible-light energy for unbiased organic photoelectrocatalysis: synthesis of N-bearing fused rings
Authors of publication	Gong, Ming; Huang, Mengmeng; Li, Yabo; Zhang, Jianye; Kim, Jung Keun; Kim, Jong Seung; Wu, Yangjie
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	2
Pages of publication	837 - 845
a	8.5331 ± 0.0006 Å
b	9.1322 ± 0.0006 Å
c	11.9513 ± 0.001 Å
α	77.749 ± 0.006°
β	79.907 ± 0.007°
γ	65.413 ± 0.007°
Cell volume	823.62 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
272704 (current)	2022-02-04	cif/ Updating files of 7244045, 7244046, 7244047 Original log message: Adding full bibliography for 7244045--7244047.cif.	7244046.cif
271372	2021-12-14	cif/ Adding structures of 7244045, 7244046, 7244047 via cif-deposit CGI script.	7244046.cif