Crystallography Open Database

Information card for entry 1556538

Preview

Coordinates	1556538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N O4 Re S
Calculated formula	C15 H12 N O4 Re S
SMILES	[Re]1([S](c2c(O1)cccc2)C)([n]1ccccc1)(C#[O])(C#[O])C#[O]
Title of publication	Expanding medicinal chemistry into 3D space: metallofragments as 3D scaffolds for fragment-based drug discovery
Authors of publication	Morrison, Christine N.; Prosser, Kathleen E.; Stokes, Ryjul W.; Cordes, Anna; Metzler-Nolte, Nils; Cohen, Seth M.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	5
Pages of publication	1216 - 1225
a	8.5304 ± 0.0005 Å
b	8.156 ± 0.0005 Å
c	22.7941 ± 0.0015 Å
α	90°
β	96.365 ± 0.002°
γ	90°
Cell volume	1576.1 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0355
Weighted residual factors for all reflections included in the refinement	0.0372
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
257305 (current)	2020-10-06	cif/ Updating files of 1556536, 1556537, 1556538, 1556539, 1556540 Original log message: Adding full bibliography for 1556536--1556540.cif.	1556538.cif
248877	2020-03-05	cif/ Updating files of 1556536, 1556537, 1556538, 1556539, 1556540 Original log message: Adding full bibliography for 1556536--1556540.cif.	1556538.cif
245035	2019-12-13	cif/ Adding structures of 1556536, 1556537, 1556538, 1556539, 1556540 via cif-deposit CGI script.	1556538.cif