Crystallography Open Database

Information card for entry 1551355

Preview

Coordinates	1551355.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-3-((S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-1-yl)-2-fluoro- N,N-dimethylpropan-1-aminium (2R,3R)-2,3-bis(benzoyloxy)-3-carboxypropanoate
Formula	C38 H34 F2 N2 O9
Calculated formula	C38 H34 F2 N2 O9
Title of publication	Alpha-Fluorination of carbonyls with nucleophilic fluorine
Authors of publication	Pauline Adler; Christopher J. Teskey; Daniel Kaiser; Marion Holy; Harald H. Sitte; Nuno Maulide
Journal of publication	Nature Chemistry
Year of publication	2019
Journal volume	11
Pages of publication	329 - 334
a	7.4858 ± 0.0004 Å
b	21.374 ± 0.0012 Å
c	21.5083 ± 0.0013 Å
α	90°
β	91.545 ± 0.002°
γ	90°
Cell volume	3440.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.1895
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
215873 (current)	2019-06-12	cif/ Adding structures of 1551355 via cif-deposit CGI script.	1551355.cif