Crystallography Open Database

Information card for entry 7250946

Preview

Coordinates	7250946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 Cl2 N2 O3 S
Calculated formula	C23 H18 Cl2 N2 O3 S
Title of publication	Supramolecular interplay: how non-covalent bonds affect the crystal packing of 2-arylmethylidenethiazolo[3,2-a]pyrimidines
Authors of publication	Mingazhetdinova, Dilyara O.; Nefedova, Anna A.; Kozhikhov, Andrey A.; Agarkov, Artem S.; Litvinov, Igor A.; Frantsuzova, Lubov V.; Islamov, Daut R.; Solovieva, Svetlana E.; Antipin, Igor S.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	42
Pages of publication	6884 - 6893
a	9.805 ± 0.0017 Å
b	10.4025 ± 0.0018 Å
c	10.8869 ± 0.0019 Å
α	78.332 ± 0.005°
β	85.743 ± 0.006°
γ	88.576 ± 0.005°
Cell volume	1084.4 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
303688 (current)	2025-11-29	cif/ Updating files of 7250946, 7250947, 7250948, 7250949, 7250950, 7250951, 7250952, 7250953, 7250954 Original log message: Adding full bibliography for 7250946--7250954.cif.	7250946.cif
302359	2025-10-04	cif/ Adding structures of 7250946, 7250947, 7250948, 7250949, 7250950, 7250951, 7250952, 7250953, 7250954 via cif-deposit CGI script.	7250946.cif