9,897 Works

Short-RInChIKey=SA-FUHFF-UHFFFADPSC-ALURCEXFHY-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ

Jasmin Busch & Olaf Fuhr
A 20 mL crimp vial was charged with (4-tert-butylpyridin-2-yl)-diphenylphosphane (224 mg, 701 μmol, 1.00 equiv), tris(4-fluorophenyl)phosphane (444 mg, 1.40 mmol, 2.00 equiv) and copper(1+);iodide (267 mg, 1.40 mmol, 2.00 equiv) under argon. 12 mL of dry DCM (SPS-system) were added under argon and the suspension was degassed with argon for 5 min. The reaction mixture was stirred over night at 25 °C for 15 h. The yellow solution was reduced to 4 mL and was...

mass spectrometry (MS) ()

Jasmin Busch & Olaf Fuhr
dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 1393 (1) [M+Cu]+, 1077 (3) [Cu3I2LP]+, 887 (7) [Cu2ILP]+, 884 (2) [Cu2IP2]+, 761 (32) [Cu3I2L]+, 698 (25) [CuLP]+, 695 (6) [CuP2]+, 571 (74) [Cu2IL]+, 382 (100) [CuL]+, 320 (22) [L+H]+, 317 (14) [P+H]+.

2-lambda1-oxidanyl-1,1,3,3-tetramethylisoindole

Isabelle Wessely
This dataset contains experimental data from a sample (2-lambda1-oxidanyl-1,1,3,3-tetramethylisoindole, InChI=1S/C12H16NO/c1-11(2)9-7-5-6-8-10(9)12(3,4)13(11)14/h5-8H,1-4H3). The datasets from the following experiments are available: mass spectrometry (MS)

Short-RInChIKey=SA-FUHFF-UHFFFADPSC-YQLAZYJXUL-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ

Jasmin Busch & Olaf Fuhr
A 20 mL crimp vial was charged with [4-(cyclopentylmethyl)pyridin-2-yl]-diphenylphosphane (276 mg, 799 μmol, 1.00 equiv), triphenylphosphane (419 mg, 1.60 mmol, 2.00 equiv) and copper(1+);iodide (152 mg, 799 μmol, 1.00 equiv) under argon. 12 mL dry DCM (SPS-system) were added under argon and the suspension was degassed with argon for 5 min. The reaction mixture was stirred over night at 25 °C for 15 h. The yellow solution was reduced to 4 mL and was poured...

mass spectrometry (MS) ()

Jasmin Busch & Olaf Fuhr
dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 1311 (1) [M+Cu]+, 1049 (3) [Cu3I2LP]+, 860 (6) [Cu2ILP]+, 787 (21) [Cu3I2L]+, 670 (49) [CuLP]+, 597 (62) [Cu2IL]+, 587 (33) [CuP2]+, 408 (100) [CuL]+, 346 (21) [L+H]+, 325 (42) [CuP]+, 263 (25) [P+H]+.

Short-RInChIKey=SA-FUHFF-UHFFFADPSC-GCOXAOYAIW-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

Yannick Matt & Isabelle Wessely
Under an argon atmosphere, 5-iodo-2-$l^{1}-oxidanyl-1,1,3,3-tetramethylisoindole (3.03 g, 9.58 mmol, 1.00 equiv), copper(1+);iodide (23.0 mg, 121 μmol, 0.0126 equiv) and [Pd(PPh3)2Cl2] (151 mg, 215 μmol, 0.0224 equiv) were placed in 10 mL of degassed triethylamine. Then, ethynyl(trimethyl)silane (1.93 g, 2.80 mL, 19.7 mmol, 2.05 equiv) was added and the reaction mixture was stirred at 50 °C for 6 h. After cooling to room temperature, the precipitate was filtered off and the solvent removed under reduced pressure....

31P nuclear magnetic resonance spectroscopy (31P NMR) ()

Jasmin Busch & Olaf Fuhr
dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (162 MHz, DMSO-d6) δ [ppm] = −5.35 (bs, 1P, PCyclopentPyrPhos), −11.10 (bs, 2P, PPPh3). Impurities: 1% phosphine oxide of the ligands.

mass spectrometry (MS) (2-benzyl-1,1,3,3-tetramethylisoindole)

Isabelle Wessely
dataset for mass spectrometry (MS) EI (m/z, 70 eV, 50 °C): 265 (3) [M+], 251/250 (19/100) [M+ – CH3], 144 (3) [M+ – Bn – 2 CH3], 92/91 (3/52) [Bn+].HRMS–EI (m/z): [M]+ calcd for C19H23N, 265.1825; found, 265.1825.

Short-RInChIKey=SA-FUHFF-UHFFFADPSC-ABJFBJGGLJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

Jérôme Klein
Oxalic acid;dihydrate (1.35 g, 10.7 mmol, 1.10 equiv) was added to a solution of 1,2-phenylenediamine (1.05 g, 9.71 mmol, 1.00 equiv) in aqueous HCl (2.92 g, 20.0 mL, 80.0 mmol, 4.00M, 8.24 equiv), and the resulting solution was stirred at 110 °C for 2 h. The reaction mixture was cooled to 21 °C and the resulting precipitate was filtered, washed with water, and dried.

infrared absorption spectroscopy (IR) (1,4-dihydroquinoxaline-2,3-dione)

Jérôme Klein
dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3156, 3101, 3040, 2962, 2919, 2871, 2775, 2727, 2676, 2554, 2422, 2319, 2203, 2172, 2138, 2113, 1980, 1962, 1918, 1847, 1766, 1701, 1667, 1608, 1592, 1499, 1470, 1418, 1388, 1332, 1310, 1245, 1201, 1163, 1125, 1031, 943, 926, 898, 853, 751, 720, 700, 637, 578, 555, 466, 459, 402, 390 cm–1.

single crystal X-ray diffraction (single-crystal X-ray diffraction) ()

Jasmin Busch & Olaf Fuhr
dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)

19F nuclear magnetic resonance spectroscopy (19F NMR) ()

Jasmin Busch & Olaf Fuhr
dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, DMSO-d6) δ [ppm] = −114.79 (s, 6F, F(F-Ph)3P).

mass spectrometry (MS) ()

Jasmin Busch & Olaf Fuhr
dataset for mass spectrometry (MS) MS (FAB, 3-NBA) m/z [%] = 1419 (1) [M+Cu]+, 1103 (2) [Cu3I2LP]+, 913 (6) [Cu2ILP]+, 884 (3) [Cu2IP2]+, 787 (36) [Cu3I2L]+, 724 (25) [CuLP]+, 695 (9) [CuP2]+, 597 (72) [Cu2IL]+, 408 (100) [CuL]+, 378 (24) [CuP]+, 346 (21) [L+H]+, 317 (14) [P+H]+.

13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(2-iodophenyl)-4-methylbenzenesulfonamide)

Helena Šimek
dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.16 ppm] ppm) δ = 144.2, 139.1, 137.4, 135.8, 129.6 (2C), 129.4, 127.4 (2C), 126.9, 122.5, 92.5, 21.5.Cyclohexane peak at 26.7 ppm.

N-(2-iodanylphenyl)-4-methyl-benzenesulfonamide

Helena Šimek
This dataset contains experimental data from a sample (N-(2-iodophenyl)-4-methylbenzenesulfonamide, InChI=1S/C13H12INO2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h2-9,15H,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)

1H--1H correlation spectroscopy (1H-1H COSY) ()

Ksenia Kutonova
dataset for 1H--1H correlation spectroscopy (1H-1H COSY)

13C nuclear magnetic resonance spectroscopy (13C NMR) ()

Ksenia Kutonova
dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 153.7 (3C), 150.8 (3C), 146.5 (3C), 132.6 (3C), 131.1 (3C), 130.2 (6C), 123.7 (6C), 116.4 (3C), 112.8 (3C), 112.6 (3C), 56.3 (3C), 55.8 (3C).

1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()

Ksenia Kutonova
dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

tris(2',5'-dimethoxy-[1,1'-biphenyl]-4-yl)amine

Ksenia Kutonova
This dataset contains experimental data from a sample (InChI=1S/C42H39NO6/c1-44-34-19-22-40(47-4)37(25-34)28-7-13-31(14-8-28)43(32-15-9-29(10-16-32)38-26-35(45-2)20-23-41(38)48-5)33-17-11-30(12-18-33)39-27-36(46-3)21-24-42(39)49-6/h7-27H,1-6H3). The datasets from the following experiments are available: mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()

Ksenia Kutonova
dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

mass spectrometry (MS) ()

Ksenia Kutonova
dataset for mass spectrometry (MS) EI (m/z, 70 eV): 655 (21), 654 (61), 653 (100), 307 (22), 289 (13), 155 (30), 154 (85), 152 (11), 139 (19), 138 (34), 137 (54), 136 (59), 124 (10), 123 (12), 121 (13), 120 (14), 119 (14), 109 (15), 107 (23), 105 (15), 97 (15), 95 (25), 93 (12), 91 (25), 89 (16). HRMS–EI (m/z): [M]+ calcd for C42H39O6N1, 653.2777; found 653.2772.

19F nuclear magnetic resonance spectroscopy (19F NMR) ()

Ksenia Kutonova
dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, ppm) δ = –123.33 (d, J = 18.3 Hz), –128.29 (d, J = 18.3 Hz).

Short-RInChIKey=SA-FUHFF-UHFFFADPSC-TZKVYDXSGF-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

Helena Šimek
To a stirred solution of 2-iodoaniline (250.0 mg, 1.14 mmol, 1.0 equiv.) and pyridine (186.2 mg, 0.19 mL, 2.35 mmol, 2.1 equiv.) in CH2Cl2 (2.5 mL) was added p-toluenesulfonyl chloride (261.7 mg, 1.37 mmol, 1.2 equiv.) at 0 °C. The reaction was stirred at 0 °C for 1 h, and then allowed to warm to 21 °C and stir until the complete consumption of starting material (monitored by TLC, 4 h). The reaction mixture was...

mass spectrometry (MS) (N-(2-iodophenyl)-4-methylbenzenesulfonamide)

Helena Šimek
dataset for mass spectrometry (MS) EI (m/z, 70 eV, 50 °C): 374 (100)[M+2]+, 373 (91)[M+1]+, 247 (36), 219 (26), 218 (12), 155 (25), 154 (31), 139 (15), 138 (13), 137 (19), 136 (28), 91 (21). HRMS (C13H13O2NIS): Calcd 372.9633; Found 372.9634.

Short-RInChIKey=SA-FUHFF-UHFFFADPSC-QHCWJHQEBK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

Jérôme Klein
2,3-Dimethylquinoxaline (2.00 g, 13 mmol, 1.00 equiv),1-bromopyrrolidine-2,5-dione (5.63 g, 32 mmol, 2.50 equiv) and benzoyl benzenecarboperoxoate (408 mg, 1.3 mmol, 0.100 equiv) were dissolved in acetonitrile (50.00 mL) and stirred at 90 °C for 7 h. The solution was then allowed to reach 21 °C. Methylene chloride and distilled water were then added and the aqueous layer was extracted 3x with methylene chloride. The organic layers were combined and dried over Na2SO4. The solvent was...

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