Crystallography Open Database

Information card for entry 7160324

Preview

Coordinates	7160324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 N O4
Calculated formula	C12 H9 N O4
Title of publication	A novel 1-benzoazepine-derived Michael acceptor and its hetero-adducts active against MRSA.
Authors of publication	Caletková, Oľga; Pinčeková, Lucia; Nováčiková, Jana; Gyepes, Róbert; Olejníková, Petra; Pôbiš, Peter; Kanďárová, Helena; Berkeš, Dušan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	48
Pages of publication	9394 - 9402
a	3.8739 ± 0.0002 Å
b	8.3535 ± 0.0004 Å
c	31.3297 ± 0.0015 Å
α	90°
β	92.754 ± 0.002°
γ	90°
Cell volume	1012.68 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0839
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2081
Weighted residual factors for all reflections included in the refinement	0.2185
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297065 (current)	2025-01-05	cif/ Adding structures of 7160324, 7160325, 7160326, 7160327, 7160328, 7160329, 7160330 via cif-deposit CGI script.	7160324.cif