Information card for entry 2207248

Structure parameters

• Common name: Neridienone A
• Chemical name: 12β-hydroxypregna-4,6,16-triene-3,20-dienone
• Formula: C21 H26 O3
• Calculated formula: C21 H26 O3
• SMILES: C1CC(=O)C=C2[C@@]1([C@H]1[C@H](C=C2)[C@@H]2[C@@]([C@H](C1)O)(C(=CC2)C(=O)C)C)C
• Title of publication: Neridienone A, a pregnane from the roots of <i>Nerium oleander</i>
• Authors of publication: Kumar, Rishi; Sagar, Ram; Shaw, Arun K.; Maulik, Prakas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3905 - o3907
• a: 11.585 ± 0.002 Å
• b: 6.242 ± 0.001 Å
• c: 12.313 ± 0.002 Å
• α: 90°
• β: 99.73 ± 0.01°
• γ: 90°
• Cell volume: 877.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes