Crystallography Open Database

Information card for entry 7160330

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Coordinates	7160330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O4 S
Calculated formula	C18 H15 N O4 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	11.1923 ± 0.0005 Å
b	14.247 ± 0.0006 Å
c	20.8183 ± 0.0009 Å
α	99.961 ± 0.003°
β	97.508 ± 0.003°
γ	100.781 ± 0.003°
Cell volume	3165.9 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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