Crystallography Open Database

Information card for entry 7160326

Preview

Coordinates	7160326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N O5 S
Calculated formula	C14 H13 N O5 S
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	8.3101 ± 0.0003 Å
b	5.9917 ± 0.0002 Å
c	28.0633 ± 0.0009 Å
α	90°
β	98.213 ± 0.002°
γ	90°
Cell volume	1382.99 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0611
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.114
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	7160326.cif