Information card for entry 1547202

Structure parameters

• Formula: C21 H32 O3
• Calculated formula: C21 H32 O3
• SMILES: OCC1=C[C@]2([C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C)C)C
• Title of publication: Synthesis of some potent immunomodulatory and anti-inflammatory metabolites by fungal transformation of anabolic steroid oxymetholone
• Authors of publication: Naik Tameen Khan; Marium Bibi; Sammer Yousuf; Izhar Husain Qureshi; Atta-ur-Rahman; Abdullah Mohammad Al-Majid; Muhammad Ahmed Mesaik; Ahmed Shukralla Khalid; Samina A Sattar; Atia-tul-Wahab; M Iqbal Choudhary
• Journal of publication: Chemistry Central Journal
• Year of publication: 2012
• Journal volume: 6
• Pages of publication: 153
• a: 7.715 ± 0.004 Å
• b: 13.604 ± 0.007 Å
• c: 36.769 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3859 ± 3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• 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: 0.121
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No