Crystallography Open Database

Information card for entry 7245626

Preview

Coordinates	7245626.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,5-dibromo-1-methyl-2-(prop-2-yn-1-yl)-1,2-dihydropyridazine-3,6-dione
Formula	C8 H6 Br2 N2 O2
Calculated formula	C8 H6 Br2 N2 O2
SMILES	BrC1=C(Br)C(=O)N(N(C1=O)CC#C)C
Title of publication	Bioorthogonal site-selective conjugation of fluorescent dyes to antibodies: method and potential applications
Authors of publication	Grossenbacher, Philipp; Essers, Maria C.; Moser, Joël; Singer, Simon A.; Häusler, Stephanie; Stieger, Bruno; Rougier, Jean-Sébastien; Lochner, Martin
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	44
Pages of publication	28306 - 28317
a	7.5776 ± 0.0001 Å
b	14.7143 ± 0.0002 Å
c	17.7153 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1975.24 ± 0.05 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278375 (current)	2022-10-06	cif/ Adding structures of 7245626, 7245627, 7245628, 7245629 via cif-deposit CGI script.	7245626.cif