Data underpinning "Isothiourea Catalysed Enantioselective Generation of Point and Axially Chiral Iminothia- and Iminoselenazinanones"

The High Performance Liquid Chromatography (HPLC) data have been acquired using either a Shimadzu HPLC consisting of a DGU-20A5 degassing unit, LC-20AT liquid chromatography pump, SIL-20AHT autosampler, CMB-20A communications bus module, SPD-M20A diode array detector and a CTO-20A column oven; or a Shimadzu HPLC consisting of a DGU-20A5R degassing unit, LC-20AD liquid chromatography pump, SIL-20AHT autosampler, SPD-20A UV/Vis detector and a CTO-20A column oven. Separation was achieved using DAICEL CHIRALPAK AD H, AS-H and IB and CHIRALCEL OD-H columns using the method stated. The raw data files are in .lcd format; the proprietary software which would allow for visualisation of the data and their analysis is Lab Solutions (LabSolutions CS : SHIMADZU (Shimadzu Corporation)). The processed data are in .pdf format, and can be opened using any pdf viewing application, including but not limited to Adobe Acrobat Reader (link) and Google Chrome.
The Infrared Radiation (IR) data were aqcuired using a Shimadzu IRAffinity-1 Fourier transform IR spectrophotometer fitted with a Specac Quest ATR accessory (diamond puck). The raw data files are in .smf format; the proprietary software which would allow for visualisation of the data and their analysis is IRSolution (IRsolution Optional software : Shimadzu (United Kingdom)). The processed data are in .pdf format, and can be opened using any pdf viewing application, including but not limited to Adobe Acrobat Reader (link) and Google Chrome.
High resolution mass spectrometry (HRMS) data were acquired by either electrospray ionisation (ESI), electron impact (EI), atmospheric pressure chemical ionization (APCI) or nanospray ionization (NSI). The data are in .pdf format, and can be opened using xxx, or are in .docx format, and can be opened using any word processor (Notepad, Word etc.).
Nuclear Magnetic Resonance (NMR) spectra were acquired on either a Bruker Avance II 400 (1H 400 MHz; 13C{1H} 101 MHz, 31P{1H} 162 MHz, 19F{1H} 376 MHz) or a Bruker Avance II 500 (1H 500 MHz; 13C{1H} 126 MHz, 31P{1H} 202 MHz, 19F{1H} 471 MHz) spectrometer. The raw data files are in .zip format (containing a number of .fid, .txt, .info, .par, .output and .temp files), and can be opened using any proprietary NMR processing software, including but not limited to NMRium (NMRium - Visualize, analyze and process NMR spectra online), Mestrelab MNOVA (Mnova Software Suite - Mestrelab) and Bruker Topspin (TopSpin | NMR Data Analysis | Bruker). The processed data files are are in .mova format, and can be opened using the following proprietary software (Mestrelab MNOVA (Mnova Software Suite - Mestrelab), Bruker Topspin (TopSpin | NMR Data Analysis | Bruker)).
X-ray diffraction data were collected using a Rigaku FR-X Ultrahigh Brilliance Microfocus RA generator/confocal optics with XtaLAB P200 diffractometer [Mo Kα radiation (λ = 0.71073 Å)], or using a Rigaku MM-007HF High Brilliance RA generator/confocal optics with either XtaLAB P200 or P100 diffractometers [Cu Kα radiation (λ = 1.54187 Å)]. Data for all compounds analysed were collected using either CrystalClear (using ω steps and accumulating area detector images spanning at least a hemisphere of reciprocal space) or CrysAlisPro (PX018 - CrysAlisᴾʳᵒ: an all-in-one software package for single crystal X-ray diffraction) (using a calculated strategy) and processed (including correction for Lorentz, polarization and absorption) using CrysAlisPro. Structures were solved by dual-space methods (SHELXT { SHELX downloads}) and refined by full-matrix least-squares against F2 (SHELXL-2019/3). Non-hydrogen atoms were refined anisotropically, and hydrogen atoms were refined using a riding model. All calculations were performed using the Olex2 (Olex2 | OlexSys) interface.

高性能液相色谱（High Performance Liquid Chromatography, HPLC）数据通过两种岛津（Shimadzu）高效液相色谱系统采集：其一配置DGU-20A5脱气机、LC-20AT液相色谱泵、SIL-20AHT自动进样器、CMB-20A通讯总线模块、SPD-M20A二极管阵列检测器及CTO-20A柱温箱；其二配置DGU-20A5R脱气机、LC-20AD液相色谱泵、SIL-20AHT自动进样器、SPD-20A紫外-可见光检测器及CTO-20A柱温箱。分离采用大赛璐（DAICEL）CHIRALPAK AD-H、AS-H、IB柱与CHIRALCEL OD-H柱，按照所述方法完成。原始数据文件格式为.lcd；用于数据可视化与分析的专属软件为LabSolutions（LabSolutions CS : 岛津公司（Shimadzu Corporation)）。处理后的数据格式为.pdf，可通过任意PDF查看应用程序打开，包括但不限于Adobe Acrobat Reader（链接）与Google Chrome。
红外辐射（Infrared Radiation, IR）数据通过搭载Specac Quest ATR附件（金刚石压片）的岛津IRAffinity-1傅里叶变换红外分光光度计采集。原始数据文件格式为.smf；用于数据可视化与分析的专属软件为IRSolution（IRsolution Optional software : 英国岛津（Shimadzu (United Kingdom))）。处理后的数据格式为.pdf，可通过任意PDF查看应用程序打开，包括但不限于Adobe Acrobat Reader（链接）与Google Chrome。
高分辨质谱（High Resolution Mass Spectrometry, HRMS）数据通过电喷雾电离（electrospray ionisation, ESI）、电子轰击电离（electron impact, EI）、大气压化学电离（atmospheric pressure chemical ionization, APCI）或纳米喷雾电离（nanospray ionization, NSI）方式采集。数据格式为.pdf，可通过xxx打开；或为.docx格式，可通过任意文字处理软件（Notepad、Word等）打开。
核磁共振（Nuclear Magnetic Resonance, NMR）谱分别在布鲁克（Bruker）Avance II 400（1H 400 MHz；13C{1H} 101 MHz、31P{1H} 162 MHz、19F{1H} 376 MHz）或布鲁克Avance II 500（1H 500 MHz；13C{1H} 126 MHz、31P{1H} 202 MHz、19F{1H} 471 MHz）光谱仪上采集。原始数据文件为.zip格式（内含多个.fid、.txt、.info、.par、.output及.temp文件），可通过任意专属NMR处理软件打开，包括但不限于NMRium（NMRium - 在线可视化、分析与处理NMR谱图）、Mestrelab MNOVA（Mnova软件套件 - Mestrelab）与布鲁克Topspin（TopSpin | NMR数据分析 | Bruker）。处理后的数据文件格式为.mova，可通过以下专属软件打开：Mestrelab MNOVA（Mnova软件套件 - Mestrelab）、布鲁克Topspin（TopSpin | NMR数据分析 | Bruker）。
X射线衍射数据通过两种系统采集：其一为搭载XtaLAB P200衍射仪的理学（Rigaku）FR-X超高亮度微聚焦RA发生器/共聚焦光学系统（使用Mo Kα辐射，λ=0.71073 Å）；其二为搭载XtaLAB P200或P100衍射仪的理学MM-007HF高亮度RA发生器/共聚焦光学系统（使用Cu Kα辐射，λ=1.54187 Å）。所有待测化合物的数据通过CrystalClear（采用ω步进扫描，采集覆盖至少倒易空间半球的面探测器图像）或CrysAlisPro（PX018 - CrysAlisᴾʳᵒ：一体化单晶X射线衍射软件包，采用预设采集策略）采集，并通过CrysAlisPro完成数据处理（包括洛伦兹校正、偏振校正与吸收校正）。结构通过双空间法（SHELXT {SHELX downloads}）解析，并通过全矩阵最小二乘法对F²进行精修（SHELXL-2019/3）。非氢原子采用各向异性精修，氢原子采用骑乘模型精修。所有计算通过Olex2（Olex2 | OlexSys）界面完成。