Crystallography Open Database

Information card for entry 7064394

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Coordinates	7064394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N3 O2 S
Calculated formula	C22 H17 N3 O2 S
Title of publication	Sustainable ruthenium-catalyzed C–H alkylation of 2-(hetero)aryl benzimidazoles with maleimides
Authors of publication	Shepelenko, Konstantin E.; Gnatiuk, Irina G.; Kolotova, Uliana A.; Minyaev, Mikhayl E.; Chernyshev, Victor M.
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	20
Pages of publication	8550 - 8554
a	12.77135 ± 0.00006 Å
b	14.8337 ± 0.00007 Å
c	9.99137 ± 0.00005 Å
α	90°
β	103.147 ± 0.0004°
γ	90°
Cell volume	1843.22 ± 0.016 Å³
Cell temperature	100 ± 0.3 K
Ambient diffraction temperature	100 ± 0.3 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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

Version history

Revision	Date	Message	Files
306467 (current)	2026-06-05	cif/ Updating files of 7064394, 7064395 Original log message: Adding full bibliography for 7064394--7064395.cif.	7064394.cif
305679	2026-05-01	cif/ Adding structures of 7064394, 7064395 via cif-deposit CGI script.	7064394.cif