Crystallography Open Database

Information card for entry 7248213

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Coordinates	7248213.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl (R)-2-(5-bromopyridin-2-yl)-4,5-dihydrothiazole-4-carboxylate
Formula	C10 H9 Br N2 O2 S
Calculated formula	C10 H9 Br N2 O2 S
SMILES	Brc1cnc(C2=NC(C(=O)OC)CS2)cc1
Title of publication	2-cyanopyridine derivatives enable N-terminal cysteine bioconjugation and peptide bond cleavage of glutathione under aqueous and mild conditions
Authors of publication	Yano, Tetsuya; Yamada, Takahiro; Isida, Hiroaki; Ohashi, Nami; Itoh, Toshimasa
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	10
Pages of publication	6542 - 6547
a	14.61601 ± 0.00013 Å
b	4.09391 ± 0.00004 Å
c	18.54407 ± 0.00016 Å
α	90°
β	100.646 ± 0.0008°
γ	90°
Cell volume	1090.52 ± 0.017 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93.15 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	0.0218
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0563
Weighted residual factors for all reflections included in the refinement	0.0563
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation probe	x-ray
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
289935 (current)	2024-02-23	cif/ Adding structures of 7248213 via cif-deposit CGI script.	7248213.cif