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X-ray crystallographic data for 21a: C20H 15N3S, T, 123 K, 0.22 × 0.16 × 0.13 mm3, yellow, prismatic crystal, triclinic, space group P1, a, 11.155(2) Å, b, 11.671(2) Å, c, 13.575(2) Å, α, 82.32(2)°, β, 74.05(2)°, γ, 75.25(2)°, V, 1639.4(5) Å3, Z, 4, Dcalcd, 1.335 g cm-3, λ (Mo-K α, 0.71073 Å, μ (Mo-Kα, 0.203 mm-1. Data collection: Bruker SMART APEX diffractometer, Oxford low temperature device, data collection blow 2θ, 55°, 16357 data collected, 7519 independent, 4549 observed [I > 2σ(I, The structure was solved by SIR2002 M. C. Burla, M. Camalli, B. Carrozzini, G. L. Cascarano, C. Giacovazzo, G. Polidori, R. Spagna, J. Appl. Cryst. 2003
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-1. Data collection: Bruker SMART APEX diffractometer, Oxford low temperature device, data collection blow 2θ = 55°, 16357 data collected, 7519 independent, 4549 observed [I > 2σ(I)]. The structure was solved by SIR2002 (M. C. Burla, M. Camalli, B. Carrozzini, G. L. Cascarano, C. Giacovazzo, G. Polidori, R. Spagna, J. Appl. Cryst. 2003, 36, 1103),
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35
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85071409911
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and refined on F2 by SHELX97 (G. M. Sheldrick, Program for the Refinement of Crystal Structures, University of Göttingen, Germany, 1997, Final R, 0.0484, wR, 0.0867, on observed data, goodness-of-fit, 0.950, 0.29 < Δp < 0.24 e Å-3. The crystal structure of 21a contains two independent molecules; their conformations are similar, in spite of some geometrical parameters differing significantly. In particular, the intramolecular distance N18⋯N13 (hydrogen bonded) is 2.804(2) Å and 2.741(2) Å in the two independent molecules. Other quite significant differences are, for example, the torsion angles S1-C2-C10-N18 and C2-C10-N18-C19, whose values are 37.5(2, 23.4(2) and 47.9(3, 57.1(3)°, respectively, for the two independent molecules. CCDC-638681 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge
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-3. The crystal structure of 21a contains two independent molecules; their conformations are similar, in spite of some geometrical parameters differing significantly. In particular, the intramolecular distance N18⋯N13 (hydrogen bonded) is 2.804(2) Å and 2.741(2) Å in the two independent molecules. Other quite significant differences are, for example, the torsion angles S1-C2-C10-N18 and C2-C10-N18-C19, whose values are 37.5(2), 23.4(2) and 47.9(3), 57.1(3)°, respectively, for the two independent molecules. CCDC-638681 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/ data_request/cif.
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