Crystallography Open Database

Information card for entry 7160325

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Coordinates	7160325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N O5
Calculated formula	C13 H13 N O5
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	5.643 ± 0.0002 Å
b	8.2097 ± 0.0003 Å
c	13.1949 ± 0.0005 Å
α	83.666 ± 0.002°
β	84.029 ± 0.001°
γ	78.499 ± 0.002°
Cell volume	593.24 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.045
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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