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This information is based on the molecular structure shown on the left side. For a decoupled sample, please refer to its individual details.

Formula: C17H15IN2S2


Canonical SMILES:
Ic1ccc(cc1)/N=N/C(=C1SCCCS1)c1ccccc1
InChI:
InChI=1S/C17H15IN2S2/c18-14-7-9-15(10-8-14)19-20-16(13-5-2-1-3-6-13)17-21-11-4-12-22-17/h1-3,5-10H,4,11-12H2/b20-19+
InChIKey:
QPYBPCGVZSEXOY-FMQUCBEESA-N
Exact Mass: 437.972138 g⋅mol-1
Crosslinks:   1st
 Sample Published on 2014-05-27    
Author: Bettina Stanek1

1. Stefan Bräse Group, Institute of Organic Chemistry, Karlsruhe Institute of Technology, Germany


Sample type: Consists of molecule with defined structure
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Analyses  
XRD, EI-MS, 13C NMR, IR, Raman spectrometry, UV-VIS, TLC, 1H NMR
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
X-ray diffraction (XRD)  
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Datasets
electron ionisation mass spectrometry (EI-MS)  
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EI-MS (70 eV, 110 °C) = 438 (6), 208 (46), 134.0 (32), 91 (100), 85 (33).- HRMS (C13H15FN2S2): calc. 437.9721, found: 437.9721.

13C nuclear magnetic resonance spectroscopy (13C NMR)  
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13C NMR (62.5 MHz, CDCl3, δ) = 24.4, 29.4 (2 C), 95.7, 124.5 (2 C), 128.3 (2 C), 128.4, 130.7 (2 C), 134.5, 138.2 (2 C), 150.5, 153.1, 156.3.

Datasets
infrared absorption spectroscopy (IR)  
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IR (ATR) = 3049, 2906, 1679, 1562, 1512, 1483, 1469, 1439, 1406, 1375, 1240, 1193, 1146, 1091, 1070, 1050, 1026, 999, 958, 912, 821, 764, 712, 694, 631, 619, 564, 506, 423, 405 cm-1.

Raman spectroscopy (Raman spectrometry)  
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Raman (Bruker-Multiram, 1064 nm, 100 mW) 1576, 1410, 1378, 1295, 1256, 1196, 1149, 1107, 1002, 921, 879, 804, 282, 233 cm-1.

ultraviolet-visible spectrophotometry (UV-VIS)  
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UV/VIS (CHCl3): lamba max (log epsilon) = 300 (4.3), 415 (4.3) nm.

thin-layer chromatography (TLC)  
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Rf = 0.73 (cyclohexane:ethyl actetate, 4:1)

1H nuclear magnetic resonance spectroscopy (1H NMR)  
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1H NMR (CDCl3, 250 MHz, δ) = 7.75-7.71 (m, 1 H) 7.71-7.68 (m, 1 H), 7.48-7.44 (m, 2 H, HAr), 7.43-7.37 (m, 3 H, HAr), 7.23-7.20 (m, 1 H), 7.19-7.17 (m, 1 H), 3.08 (t, 3J = 6.7 Hz, 4 H), 2.28 (quin, 3J = 6.7 Hz, 2 H).

Datasets
 Sample Published on 2014-05-27    
Authors: Bettina Stanek - Martin Nieger

Sample type: Consists of molecule with defined structure
Sample DOI: 
Sample ID: 
Relations of this sample:

Reference in the Literature:

 
Analyses  
XRD
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
X-ray diffraction (XRD)  
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red crystals, C17H15IN2S2,Mr = 438.33, crystal size 0.20 x 0.08 x 0.02 mm, triclinic, spacegroup P-1 (no. 2), a = 10.846(1)Å, b = 12.392(1)Å, c= 12.584(2) Å, α = 82.08(1)°, β = 80.19(1)°,γ = 85.35(1)°, V = 1647.8(3) Å3, Z= 4, ρ = 1.767 Mg/m–3, μ(Mo-Kα) = 2.194 mm–1, F(000) = 864, 2qmax =50°, 23322 reflections, of which 5802 were independent (Rint = 0.051), 397 parameters, R1 = 0.038 (for 3985 I > 2σ(I)), wR2 = 0.067 (all data), S = 1.02, largest diff. peak / hole = 0.704/ –0.479 e Å-3. Crystallographic data(excluding structure factors) have been deposited with the CambridgeCrystallographic Data Centre as supplementary publication no. CCDC-972508 

Datasets