Crystallography Open Database

Information card for entry 7061910

7061909 << 7061910 >> 7061911

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Coordinates	7061910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H4 Br N3 O2
Calculated formula	C5 H4 Br N3 O2
SMILES	Brc1nc(c(O)nc1)C(=O)N
Title of publication	A new short synthesis route for favipiravir and its analogue: Their tautomerization behaviour
Authors of publication	Ghosh, Priyanka; Panda, Subhra Jyoti; Purohit, Chandra Shekhar
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	39
Pages of publication	18824 - 18831
a	4.26356 ± 0.00016 Å
b	5.3334 ± 0.0002 Å
c	15.8471 ± 0.0006 Å
α	90°
β	93.394 ± 0.004°
γ	90°
Cell volume	359.72 ± 0.02 Å³
Cell temperature	157 ± 30 K
Ambient diffraction temperature	157 ± 30 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	0.0586
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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