Information card for entry 4025575

Structure parameters

• Chemical name: S-[(20S)-17α,20-Epoxy-3β-(methoxymethoxy)pregn-5-en-16β-yl] dimethylthiocarbamate
• Formula: C26 H41 N O4 S
• Calculated formula: C26 H41 N O4 S
• SMILES: S(C(=O)N(C)C)[C@H]1C[C@@H]2[C@](C)(CC[C@@H]3[C@@]4(C)CC[C@H](OCOC)CC4=CC[C@@H]23)[C@@]21O[C@H]2C
• 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: 5.9928 ± 0.0002 Å
• b: 12.2646 ± 0.0005 Å
• c: 33.1829 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2438.92 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No