Crystallography Open Database

Information card for entry 7062404

Preview

Coordinates	7062404.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-((1-(4-bromobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-1H-pyrrolo[2,3-b]pyridine
Formula	C17 H14 Br N5
Calculated formula	C17 H14 Br N5
SMILES	Brc1ccc(cc1)Cn1nnc(Cn2c3ncccc3cc2)c1
Title of publication	Fluorescent 7-azaindole N-linked 1,2,3-triazole: synthesis and study of antimicrobial, molecular docking, ADME and DFT properties
Authors of publication	Sharma, Kanika; Tittal, Ram Kumar; Lal, Kashmiri; Mathpati, Ramling S.; D., Ghule Vikas
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	19
Pages of publication	9077 - 9086
a	5.5829 ± 0.0002 Å
b	8.3646 ± 0.0004 Å
c	16.4765 ± 0.0008 Å
α	80.436 ± 0.001°
β	87.527 ± 0.001°
γ	85.727 ± 0.001°
Cell volume	756.26 ± 0.06 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
284293 (current)	2023-06-05	cif/ Updating files of 7062404 Original log message: Adding full bibliography for 7062404.cif.	7062404.cif
282362	2023-04-05	cif/ Adding structures of 7062404 via cif-deposit CGI script.	7062404.cif