Information card for entry 1547203

Structure parameters

• Formula: C21 H31 O4
• Calculated formula: C21 H31 O3.75
• SMILES: OCC1=C[C@@]2(C(=CC1=O)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@]2(O)C)C)C.O
• 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: 7.7609 ± 0.0005 Å
• b: 13.2141 ± 0.0008 Å
• c: 18.6769 ± 0.0011 Å
• α: 90°
• β: 92.246 ± 0.001°
• γ: 90°
• Cell volume: 1913.9 ± 0.2 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: 0.0699
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No