Crystallography Open Database

Information card for entry 1513430

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Structure parameters

Formula	C16 H12 Br N S
Calculated formula	C16 H12 Br N S
SMILES	Brc1c(SC)nc2c(cccc2)c1c1ccccc1
Title of publication	Alkyltriflate-Triggered Annulation of Arylisothiocyanates and Alkynes Leading to Multiply Substituted Quinolines through Domino Electrophilic Activation.
Authors of publication	Zhao, Peng; Yan, Xiaoyu; Yin, Hang; Xi, Chanjuan
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1120 - 1123
a	11.406 ± 0.002 Å
b	6.9954 ± 0.0014 Å
c	16.879 ± 0.003 Å
α	90°
β	91.93 ± 0.03°
γ	90°
Cell volume	1346 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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 significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	1513430.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.	1513430.cif
104552	2014-03-11	cif/ Adding structures of 1513430 via cif-deposit CGI script.	1513430.cif