Crystallography Open Database

Information card for entry 4026283

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Structure parameters

Formula	C27 H35 N5 O S2
Calculated formula	C27 H35 N5 O S2
SMILES	S=C1N(C(=S)N(C21N(/N=C/c1ccc(OC)cc1)c1c(N2CCCC)cccc1)C(C)C)C(C)C
Title of publication	Carbene-Mediated Transformations of 1-(Benzylideneamino)benzimidazoles
Authors of publication	Alan R. Katritzky; Davit Jishkariani; Rajeev Sakhuja; C. Dennis Hall; Peter J. Steel
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4082 - 4087
a	9.7936 ± 0.0009 Å
b	11.1535 ± 0.0009 Å
c	14.1712 ± 0.0012 Å
α	110.199 ± 0.004°
β	95.882 ± 0.004°
γ	108.694 ± 0.004°
Cell volume	1336 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026283.cif
178441	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62.	4026283.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026283.cif
38635	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026283 via cif-deposit CGI script.	4026283.cif