The crystal structure of 2-methylaminobenzothiazole, CsHsN2S, has been determined and refined by three-dimensional Fourier and least-squares methods. The crystals are monoclinic, space group P2a/C, with a = 5"585, b = 7.073, c = 20"292/~, fl= 93"22°; Z=4. The conventional R value on F for 1244 observed reflexions is 0-034. The atoms of the benzene ring are coplanar within experimental errors; the C-C bond lengths, however, vary significantly from 1"372 to 1"391/~. The other non-hydrogen atoms are out of the benzene-ring plane in the same direction by 0-01 to 0.08/~. No intermolecular distances shorter than the sums of corresponding van der Waals radii are found. Maximum residual electron density of about 0.20 e./~k -3 is found on the S-C bonds.
Die Anordnung der Substituenten am Naphtazarin ist diejenige der Strukturformeln I-IV.Die tautomere Form IV ist am wahrscheinlichsten, wobei allerdings -wegen der beschrankten Genauigkeit der Messungen -ein Beitrag der Form I nicht auszuschliessen ist.Wahrend sich die Abweichungen der Naphtazarin-Ringatome von der Planaritat im Rahmen der Fehlergrenze halten, sind die Verdrehungen der Methoxyl-und der Acetyl-Gruppe gegenuber der (mittleren) Naphtazarin-Ebene signifikant.Ausser den bekannten intramolekularen Wasserstoffbrucken des Naphtazarins wird noch eine intermolekulare Wasserstoffbriicke zwischen Hydroxyl-und AcetylGruppe benachbarter (parallel-gelagerter) Molekeln gebildet , was zu kettenartigen
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