Crystallography Open Database

Information card for entry 7243936

Preview

Coordinates	7243936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 F2 N5 O2 S
Calculated formula	C22 H19 F2 N5 O2 S
SMILES	s1c(nc(c1)c1ccc(cc1)C#N)[C@@H]([C@](O)(Cn1ncnc1)c1cc(F)ccc1F)C.O
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	7.892 ± 0.0002 Å
b	11.2256 ± 0.0003 Å
c	24.2967 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2152.5 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	7243936.cif
270751	2021-11-19	cif/ Adding structures of 7243935, 7243936, 7243937, 7243938 via cif-deposit CGI script.	7243936.cif