Information card for entry 1517269

Structure parameters

• Formula: C16 H24 O3
• Calculated formula: C16 H24 O3
• SMILES: O1C2(OCC1)C[C@@H]1[C@]([C@@H](C2)C)([C@@H]2[C@H](C1=O)C2(C)C)C.O1C2(OCC1)C[C@H]1[C@@]([C@H](C2)C)([C@H]2[C@@H](C1=O)C2(C)C)C
• Title of publication: Total synthesis of (±)-nardoaristolone B and its analogues.
• Authors of publication: Handore, Kishor L.; Reddy, D. Srinivasa
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4252 - 4255
• a: 6.6062 ± 0.0003 Å
• b: 9.7077 ± 0.0004 Å
• c: 11.6325 ± 0.0005 Å
• α: 95.271 ± 0.002°
• β: 103.669 ± 0.002°
• γ: 93.602 ± 0.002°
• Cell volume: 719.05 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No