Crystallography Open Database

Information card for entry 1518049

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Structure parameters

Formula	C15 H10 N2 S
Calculated formula	C15 H10 N2 S
SMILES	S1c2c(N(C#N)C(=C1)c1ccccc1)cccc2
Title of publication	Copper(I)-Catalyzed Oxidative Coupling between 2-Aminobenzothiazole and Terminal Alkyne: Formation of Benzothiazine.
Authors of publication	Mitra, Shubhanjan; Chakraborty, Amrita; Mishra, Subhajit; Majee, Adinath; Hajra, Alakananda
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	5652 - 5655
a	8.3735 ± 0.0014 Å
b	14.39 ± 0.003 Å
c	10.3466 ± 0.0018 Å
α	90°
β	91.339 ± 0.004°
γ	90°
Cell volume	1246.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0532
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518049.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.	1518049.cif
127256	2014-11-12	cif/ Updating files of 1518049 Original log message: Adding full bibliography for 1518049.cif.	1518049.cif
125547	2014-10-18	cif/ Adding structures of 1518049 via cif-deposit CGI script.	1518049.cif