Crystallography Open Database

Information card for entry 1508799

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Structure parameters

Formula	C37 H32 N2 O2 S
Calculated formula	C37 H32 N2 O2 S
SMILES	S(=O)(=O)(c1ccc(C)cc1)C(c1ccccc1)c1nc(n(c1c1ccccc1)Cc1ccccc1)Cc1ccccc1
Title of publication	Three-component reaction of propargyl amines, sulfonyl azides, and alkynes: one-pot synthesis of tetrasubstituted imidazoles.
Authors of publication	Jiang, Zheng; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	24
Pages of publication	6266 - 6269
a	16.1421 ± 0.0018 Å
b	10.9109 ± 0.0007 Å
c	18.5908 ± 0.0016 Å
α	90°
β	113.887 ± 0.012°
γ	90°
Cell volume	2993.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1472
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2242
Weighted residual factors for all reflections included in the refinement	0.2567
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
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.	1508799.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508799.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508799.cif
72268	2013-01-21	cif/ Adding structures of 1508799 via cif-deposit CGI script.	1508799.cif