Information card for entry 4025574

Structure parameters

• Chemical name: O-[(20S)-3β-Hydroxy-20,21-epithiopregn-5-en-17β-yl] dimethylcarbamate
• Formula: C24 H37 N O3 S
• Calculated formula: C24 H37 N O3 S
• SMILES: S1C[C@@H]1[C@]1(OC(=O)N(C)C)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• Title of publication: Rearrangement of 2,3-Epoxy Alcohol Dimethylthiocarbamate Derivatives. Synthesis of 2,3-Epithio Alcohol Derivatives under Mild Conditions
• Authors of publication: Przemysław Kalicki; Michał Karchier; Karol Michalak; Jerzy Wicha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5388 - 5391
• a: 8.3225 ± 0.0004 Å
• b: 12.0278 ± 0.0006 Å
• c: 11.0525 ± 0.0005 Å
• α: 90°
• β: 95.075 ± 0.002°
• γ: 90°
• Cell volume: 1102.03 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No