Crystallography Open Database

Information card for entry 7117759

Preview

Structure parameters

Formula	C30 H23 Br N2 O S
Calculated formula	C30 H23 Br N2 O S
SMILES	Brc1ccc([C@@H]2N(/C(S/C2=C\c2ccccc2)=N/C(=O)c2ccccc2)c2ccc(cc2)C)cc1
Title of publication	An asymmetric alkynylation/hydrothiolation cascade: an enantioselective synthesis of thiazolidine-2-imines from imines, acetylenes and isothiocyanates
Authors of publication	Alok Ranjan; Anupam Mandal; Swapnil G. Yerande; Dattatraya H. Dethe
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14215
a	9.724 ± 0.005 Å
b	11.581 ± 0.005 Å
c	11.774 ± 0.005 Å
α	75.443 ± 0.005°
β	87.986 ± 0.005°
γ	89.04 ± 0.005°
Cell volume	1282.5 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1707
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117759.cif
153939	2015-09-04	cif/ Adding structures of 7117758, 7117759 via cif-deposit CGI script.	7117759.cif