Crystallography Open Database

Information card for entry 4026293

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Structure parameters

Formula	C16 H11 N3 S
Calculated formula	C16 H11 N3 S
SMILES	S1C2N(c3ccccc13)C(c1c(N=2)cccc1)CC#N
Title of publication	Photoinduced Intramolecular Cyclization of o-Ethenylaryl Isocyanides with Organic Disulfides Mediated by Diphenyl Ditelluride
Authors of publication	Takenori Mitamura; Kimiyo Iwata; Akiya Ogawa
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3880 - 3887
a	14.9487 ± 0.0004 Å
b	16.4549 ± 0.0004 Å
c	11.023 ± 0.0002 Å
α	90°
β	96.8176°
γ	90°
Cell volume	2692.26 ± 0.11 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71075 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.	4026293.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.	4026293.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026293.cif
38645	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026293 via cif-deposit CGI script.	4026293.cif