Information card for entry 7151136

Structure parameters

• Common name: 6,19-cyclopregn-4-ene-3,20-dione
• Chemical name: 6,19-cyclopregn-4-ene-3,20-dione
• Formula: C21 H28 O2
• Calculated formula: C21 H28 O2
• SMILES: O=C1CC[C@@]23C(=C1)[C@@H](C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C3
• Title of publication: Synthesis of 6,19-cyclopregnanes. Constrained analogues of steroid hormones.
• Authors of publication: Di Chenna, Pablo H.; Veleiro, Adriana S.; Sonego, Juan M.; Ceballos, Nora R.; Garland, M. Teresa; Baggio, Ricardo F.; Burton, Gerardo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 2453 - 2457
• a: 11.3312 ± 0.0012 Å
• b: 11.4371 ± 0.0012 Å
• c: 14.5628 ± 0.0016 Å
• α: 90°
• β: 111.863 ± 0.002°
• γ: 90°
• Cell volume: 1751.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No