Information card for entry 1506348

Structure parameters

• Common name: 6,19-epithioprogesterone
• Chemical name: 6,19-epithiopregn-4-ene-3,20-dione
• Formula: C21 H28 O2 S
• Calculated formula: C21 H28 O2 S
• SMILES: S1[C@H]2C3=CC(=O)CC[C@@]3([C@@H]3[C@@H](C2)[C@H]2[C@](CC3)([C@H](CC2)C(=O)C)C)C1
• Title of publication: 6,19-Sulfur-bridged progesterone analogues with antiimmunosuppressive activity.
• Authors of publication: Veleiro, Adriana S.; Pecci, Adali; Monteserín, María C; Baggio, Ricardo; Garland, María T; Lantos, Carlos P.; Burton, Gerardo
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2005
• Journal volume: 48
• Journal issue: 18
• Pages of publication: 5675 - 5683
• a: 11.153 ± 0.002 Å
• b: 12.65 ± 0.003 Å
• c: 12.94 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1825.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.134
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No