Crystallography Open Database

Information card for entry 7243937

Preview

Coordinates	7243937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 F2 N5 O S
Calculated formula	C22 H17 F2 N5 O S
SMILES	s1c(nc(c1)c1ccc(C#N)cc1)[C@@H]([C@](O)(Cn1ncnc1)c1cc(F)ccc1F)C
Title of publication	Exploring the solid form landscape of the antifungal drug isavuconazole: crystal structure analysis, phase transformation behavior and dissolution performance
Authors of publication	Voronin, Alexander P.; Vasilev, Nikita A.; Surov, Artem O.; Churakov, Andrei V.; Perlovich, German L.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	48
Pages of publication	8513 - 8526
a	5.825 ± 0.0003 Å
b	17.3293 ± 0.0008 Å
c	9.7547 ± 0.0004 Å
α	90°
β	97.072 ± 0.002°
γ	90°
Cell volume	977.18 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
271842 (current)	2022-01-06	cif/ Updating files of 7243935, 7243936, 7243937, 7243938 Original log message: Adding full bibliography for 7243935--7243938.cif.	7243937.cif
270751	2021-11-19	cif/ Adding structures of 7243935, 7243936, 7243937, 7243938 via cif-deposit CGI script.	7243937.cif