Crystallography Open Database

Information card for entry 7159895

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Coordinates	7159895.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H10 K N5 O5
Calculated formula	C8 H10 K N5 O5
Title of publication	Structural flexibility of favipiravir and its structural analogues in solutions: experimental and computational insight
Authors of publication	Gerasimova, Tatiana; Zagidullin, Almaz; Nikolaeva, Anastasiya; Fayzullin, Robert R.; Saitova, Alya; Miluykov, Vasily; Grimme, Stefan; Katsyuba, Sergey
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2024
a	8.1404 ± 0.0003 Å
b	8.4811 ± 0.0004 Å
c	9.2843 ± 0.0004 Å
α	86.9918 ± 0.0011°
β	85.9992 ± 0.0011°
γ	68.7003 ± 0.001°
Cell volume	595.49 ± 0.04 Å³
Cell temperature	162 ± 2 K
Ambient diffraction temperature	162 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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