Crystallography Open Database

Information card for entry 7157371

Preview

Coordinates	7157371.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	pyrrole
Chemical name	1-(5-(1H-benzo[d][1,2,3]triazole-1-carbonyl)-4-(4-bromophenyl)-2-methyl-1H-pyrrol-3-yl)ethan-1-one
Formula	C20 H15 Br N4 O2
Calculated formula	C20 H15 Br N4 O2
SMILES	Brc1ccc(c2c(c([nH]c2C(=O)n2nnc3c2cccc3)C)C(=O)C)cc1
Title of publication	1-(2H-Azirine-2-carbonyl)benzotriazoles: building blocks for the synthesis of pyrrole-containing heterocycles.
Authors of publication	Galenko, Ekaterina E.; Shakirova, Firuza M.; Bodunov, Vladimir A.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	12
Pages of publication	2283 - 2296
a	16.093 ± 0.0001 Å
b	13.1541 ± 0.0001 Å
c	16.9863 ± 0.0001 Å
α	90°
β	99.884 ± 0.001°
γ	90°
Cell volume	3542.44 ± 0.04 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7157371.cif
250373	2020-04-05	cif/ Updating files of 7157371 Original log message: Adding full bibliography for 7157371.cif.	7157371.cif
248726	2020-03-04	cif/ Adding structures of 7157371 via cif-deposit CGI script.	7157371.cif