Crystallography Open Database

Information card for entry 7243935

Preview

Coordinates	7243935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.42 H25.64 F2 N5.21 O4 S2
Calculated formula	C29.424 H25.636 F2 N5.212 O4 S2
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	29.078 ± 0.004 Å
b	8.723 ± 0.0012 Å
c	12.0174 ± 0.0016 Å
α	90°
β	93.915 ± 0.006°
γ	90°
Cell volume	3041.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
271842 (current)	2022-01-06	cif/ Updating files of 7243935, 7243936, 7243937, 7243938 Original log message: Adding full bibliography for 7243935--7243938.cif.	7243935.cif
270751	2021-11-19	cif/ Adding structures of 7243935, 7243936, 7243937, 7243938 via cif-deposit CGI script.	7243935.cif