Crystallography Open Database

Information card for entry 2023313

2023312 << 2023313 >> 2023314

Preview

Coordinates	2023313.cif
Original IUCr paper	HTML

Structure parameters

Common name	Ethyl 5-amino-2-bromoisonicotinate
Chemical name	Ethyl 5-amino-2-bromopyridine-4-carboxylate
Formula	C8 H9 Br N2 O2
Calculated formula	C8 H9 Br N2 O2
Title of publication	Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate
Authors of publication	Mahadevaiah, Harish Kumar; Shivanna, Harishkumar; Hanumaiah, Anil Kumar; Hirehalli Chikkegowda, Devarajegowda; Bandrehalli Siddagangaiah, Palakshamurthy
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	12
a	4.1538 ± 0.0009 Å
b	8.9978 ± 0.0016 Å
c	25.487 ± 0.005 Å
α	90°
β	92.468 ± 0.007°
γ	90°
Cell volume	951.7 ± 0.3 Å³
Cell temperature	567 ± 2 K
Ambient diffraction temperature	567 ± 2 K
Number of distinct elements	5
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	0.0433
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
295853 (current)	2024-11-09	cif/ Adding structures of 2023313 via cif-deposit CGI script.	2023313.cif