Crystallography Open Database

Information card for entry 7247901

Preview

Coordinates	7247901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 Br2 N2
Calculated formula	C21 H12 Br2 N2
SMILES	Brc1ccc(C#Cc2nc3n(c2c2ccc(Br)cc2)cccc3)cc1
Title of publication	Visible light-mediated copper catalyzed regioselective diamination of terminal alkynes at room temperature: a facile synthesis of substituted imidazo[1,2-α]pyridines
Authors of publication	Charpe, Vaibhav Pramod; Gupta, Mahima; Hwang, Kuo Chu
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	3
Pages of publication	1329 - 1337
a	3.8778 ± 0.0005 Å
b	12.9392 ± 0.0017 Å
c	16.735 ± 0.002 Å
α	90°
β	92.968 ± 0.003°
γ	90°
Cell volume	838.56 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.0549
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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
290220 (current)	2024-03-04	cif/ Updating files of 7247899, 7247900, 7247901, 7247902, 7247903 Original log message: Adding full bibliography for 7247899--7247903.cif.	7247901.cif
288499	2023-12-22	cif/ Adding structures of 7247899, 7247900, 7247901, 7247902, 7247903 via cif-deposit CGI script.	7247901.cif