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"$creationDate": 1762340223628, "jcamp": { "filename": "spectra/ir/soleavil_HS6-936-F3ch_c07fa571.jdx" }, "_parentID": "dca71dd6f95e434d956aca84eaaaeee9" } ], "raman": [], "mass": [ { "accurate": { "mf": "C21H22N2O3S", "modification": "Na+", "value": 405.12452 }, "experiment": "Accurate mass", "injection": "direct", "ionisation": "ESI", "mode": "positive", "analyzer": "QTOF", "instrument": "Waters Vion QTOF", "report": "The new structure requested to check on 18th Nov 2025, was detected with its Na+ and H+ adducts, as the most abundant ions in the sample.", "$modificationDate": 1763479796944, "reference": "HS6-936_F3_27fe2cd3", "$creationDate": 1763479797069, "jcamp": { "filename": "spectra/mass/soleavil_HS6-936_F3_27fe2cd3.jdx" }, "_parentID": "c94a8b89b77c8d1d847fa8fe62833c34" } ], "gc": [], "lc": [], "chromatogram": [], "cyclicVoltammetry": [], "differentialCentrifugalSedimentation": [], "differentialScanningCalorimetry": [], "dls": [], "elementalAnalysis": [], "hgPorosimetry": [], "icp": [], "isotherm": [], "iv": [], "oan": [], "pelletHardness": [], "permeability": [], "thermogravimetricAnalysis": [], "uv": [], "voidVolume": [], "xps": [], "xray": [ { "pdb": { "filename": "spectra/xray/HS6-937.pdb", "dUrl": "https://eln.epfl.ch/roc/db/eln/entry/fb467ce14208f48b610bf66af4d0efe8/spectra%2Fxray%2FHS6-937.pdb" }, "report": "

Dear Helena,

These were large, layered crystals everywhere, but that one perfect tiny single crystal didn’t escape my eyes. The data it produced is truly beautiful at 100K!

Enjoy it!

Kind regards,

Farzaneh

" }, { "cif": { "filename": "spectra/xray/HS6-937_Final.cif", "dUrl": "https://eln.epfl.ch/roc/db/eln/entry/fb467ce14208f48b610bf66af4d0efe8/spectra%2Fxray%2FHS6-937_Final.cif" }, "report": "

Dear Helena and Jérôme,

Please find the final data for HS6-937 attached.

The CCDC number associated with this structure has been added at the end of the crystal data table in the attached Word file.

The Word file contains the compound's crystallographic data tables and the X-ray diffraction experiment (crystal images on the diffractometer).

Happy New Year in advance! Wishing you joy, success, and wonderful moments in the year ahead!

Kind regards,

Farzaneh

" } ], "xrd": [], "xrf": [] }, "biology": { "nucleic": [] }, "general": { "description": "", "title": "", "name": [], "mf": "C21H22N2O3S", "molfile": "\nActelion Java MolfileCreator 2.0\n\n 0 0 0 0 0 0 0 V3000\nM V30 BEGIN CTAB\nM V30 COUNTS 27 29 0 0 0\nM V30 BEGIN ATOM\nM V30 1 O 0 0 0 0\nM V30 2 C 0 0 0 0\nM V30 3 C 0 0 0 0\nM V30 4 C 0 0 0 0\nM V30 5 C 0 0 0 0\nM V30 6 C 0 0 0 0\nM V30 7 C 0 0 0 0\nM V30 8 N 0 0 0 0\nM V30 9 C 0 0 0 0\nM V30 10 C 0 0 0 0\nM V30 11 C 0 0 0 0\nM V30 12 C 0 0 0 0\nM V30 13 C 0 0 0 0\nM V30 14 C 0 0 0 0\nM V30 15 C 0 0 0 0\nM V30 16 S 0 0 0 0\nM V30 17 O 0 0 0 0\nM V30 18 O 0 0 0 0\nM V30 19 C 0 0 0 0\nM V30 20 C 0 0 0 0\nM V30 21 C 0 0 0 0\nM V30 22 C 0 0 0 0\nM V30 23 C 0 0 0 0\nM V30 24 N 0 0 0 0\nM V30 25 C 0 0 0 0\nM V30 26 C 0 0 0 0\nM V30 27 C 0 0 0 0\nM V30 END ATOM\nM V30 BEGIN BOND\nM V30 1 2 3 25\nM V30 2 2 5 25\nM V30 3 1 12 26\nM V30 4 1 21 27\nM V30 5 1 2 3\nM V30 6 1 1 4\nM V30 7 1 4 2\nM V30 8 1 5 6\nM V30 9 1 3 7\nM V30 10 1 6 8\nM V30 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"lastModified": 1772555088742, "type": "application/zip", "size": 27365884 }, { "lastModified": 1772555090668, "type": "application/zip", "size": 27999551 }, { "lastModified": 1772555091950, "type": "application/zip", "size": 18415726 }, { "lastModified": 1772555093957, "type": "application/zip", "size": 27446958 }, { "lastModified": 1772555095921, "type": "application/zip", "size": 28080216 }, { "lastModified": 1772555098111, "type": "application/zip", "size": 29518280 }, { "lastModified": 1772555098357, "type": "application/zip", "size": 2223710 }, { "lastModified": 1772555099589, "type": "application/zip", "size": 17364089 }, { "lastModified": 1772555101175, "type": "application/zip", "size": 20842697 } ], "description": "“Raw NMR, IR and MS data for the article \"Alcohol Directed Carboamination of Conjugated Enynes\" published in DOI:\nThe number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. Compounds structures are included in the folder as mole files. All details concerning conditions and equipment for measurements can be found in the supporting information of the article. For convenience, the word file version of the supporting information is provided as additional file.“\n" }