Crystallography Open Database

Information card for entry 4020407

4020406 << 4020407 >> 4020408

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Structure parameters

Formula	C25 H18 N6 S2
Calculated formula	C25 H18 N6 S2
SMILES	S(C(Sc1ccccc1)(n1nnc2ccccc12)n1nnc2ccccc12)c1ccccc1
Title of publication	Benzotriazole-Assisted Thioacylation
Authors of publication	Alan R. Katritzky; Rachel M. Witek; Valerie Rodríguez García; Prabhu P. Mohapatra; James W. Rogers; Janet Cusido; Ashraf A. A. Abdel-Fattah; Peter J. Steel
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	7866 - 7881
a	7.3216 ± 0.0013 Å
b	21.448 ± 0.004 Å
c	28.651 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4499.2 ± 1.4 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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