Crystallography Open Database

Information card for entry 2244212

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Structure parameters

Common name	<i>N</i>-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1<i>H</i>-benzo[<i>d</i>]imidazole-4-carboxamide
Chemical name	<i>N</i>-(2-Fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1,3-benzodiazole-4-carboxamide
Formula	C17 H18 F N5 O2
Calculated formula	C17 H18 F N5 O2
SMILES	c1n(c2c(c(ccc2)C(=O)NCCF)n1)Cc1c(c(ncn1)OC)C
Title of publication	Structural characterization and antimycobacterial evaluation of a benzimidazole analogue of the antituberculosis clinical drug candidate TBA-7371
Authors of publication	Richter, Adrian; Goddard, Richard; Schönefeld, Roy; Imming, Peter; Seidel, Rüdiger W.
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	12
a	7.694 ± 0.0019 Å
b	15.013 ± 0.004 Å
c	15.281 ± 0.004 Å
α	71.04 ± 0.004°
β	77.874 ± 0.005°
γ	87.78 ± 0.004°
Cell volume	1631.3 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.053
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.0703
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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