Information card for entry 7153352

Structure parameters

• Chemical name: (R)-3-Aminothiochromane hydrochloride
• Formula: C9 H12 Cl N S
• Calculated formula: C9 H12 Cl N S
• SMILES: [Cl-].S1c2c(C[C@H](C1)[NH3+])cccc2
• Title of publication: Synthesis of 3-amino-thiochromanes from 4-benzyl 2-thiazolines, via an unprecedented intramolecular electrophilic aromatic substitution.
• Authors of publication: Mercey, Guillaume; Legay, Remi; Lohier, Jean-François; Santos, Jana Sopkova-de Oliveira; Levillain, Jocelyne; Gaumont, Annie-Claude; Gulea, Mihaela
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2520 - 2521
• a: 5.3436 ± 0.0012 Å
• b: 6.2291 ± 0.0019 Å
• c: 29.214 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 972.4 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No