Crystallography Open Database

Information card for entry 7159291

Preview

Coordinates	7159291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Br N O4
Calculated formula	C13 H12 Br N O4
SMILES	O=C1c2cc(ccc2C(=O)N1CCCC(=O)OC)Br
Title of publication	Tetramate derivatives by chemoselective Dieckmann ring closure of <i>allo</i>-phenylserines, and their antibacterial activity.
Authors of publication	Saney, Liban; Christensen, Kirsten E.; Genov, Miroslav; Pretsch, Alexander; Pretsch, Dagmar; Moloney, Mark G.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	19
Pages of publication	4061 - 4071
a	5.6288 ± 0.0006 Å
b	8.6039 ± 0.0006 Å
c	13.5334 ± 0.001 Å
α	101.322 ± 0.006°
β	97.846 ± 0.007°
γ	91.464 ± 0.007°
Cell volume	635.72 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0596
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for all reflections	0.1485
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	0.9995
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284309 (current)	2023-06-05	cif/ Updating files of 7159291, 7159292, 7159293, 7159294, 7159295, 7159296, 7159297, 7159298, 7159299, 7159300, 7159301 Original log message: Adding full bibliography for 7159291--7159301.cif.	7159291.cif
282644	2023-04-15	cif/ Adding structures of 7159291, 7159292, 7159293, 7159294, 7159295, 7159296, 7159297, 7159298, 7159299, 7159300, 7159301 via cif-deposit CGI script.	7159291.cif