Crystallography Open Database

Information card for entry 1571296

Preview

Coordinates	1571296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N3 O4
Calculated formula	C17 H15 N3 O4
SMILES	C1(=O)C(=C(/C=C/c2ccc(cc2)N(=O)=O)N2C(=C(C(=O)N12)C)C)C
Title of publication	Highly tunable bimane-based fluorescent probes: design, synthesis, and application as a selective amyloid binding dye.
Authors of publication	Venkatesh, Yarra; Marotta, Nicholas P.; Lee, Virginia M.-Y.; Petersson, E. James
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	16
Pages of publication	6053 - 6063
a	3.85501 ± 0.00008 Å
b	13.319 ± 0.0003 Å
c	14.7962 ± 0.0003 Å
α	90°
β	94.88 ± 0.002°
γ	90°
Cell volume	756.96 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0241
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0629
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
291566 (current)	2024-05-05	cif/ Updating files of 1571295, 1571296, 1571297 Original log message: Adding full bibliography for 1571295--1571297.cif.	1571296.cif
290650	2024-03-27	cif/ Adding structures of 1571295, 1571296, 1571297 via cif-deposit CGI script.	1571296.cif