Crystallography Open Database

Information card for entry 1502629

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Structure parameters

Formula	C30 H34 Cl N3 O2 S
Calculated formula	C30 H34 Cl N3 O2 S
SMILES	[Cl-].s1c(n(C2CC2)c(c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1)=[NH+]C12CC3CC(C1)CC(C3)C2
Title of publication	Exploration of novel 2-alkylimino-1,3-thiazolines: T-type calcium channel inhibitory activity.
Authors of publication	Han, Minsoo; Nam, Kee Dal; Shin, Dongyun; Jeong, Nakcheol; Hahn, Hoh-Gyu
Journal of publication	Journal of combinatorial chemistry
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	518 - 530
a	38.497 ± 0.008 Å
b	12.466 ± 0.003 Å
c	11.636 ± 0.003 Å
α	90°
β	99.309 ± 0.005°
γ	90°
Cell volume	5511 ± 2 Å³
Cell temperature	296.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.438
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502629.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502629.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502629.cif
35922	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502629 via cif-deposit CGI script.	1502629.cif