Information card for entry 7153010

Structure parameters

• Formula: C11 H18 O4
• Calculated formula: C11 H18 O4
• SMILES: O(C)C(=O)[C@H]1C[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1C=C
• Title of publication: Total synthesis and biological evaluation of (-)-atrop-abyssomicin C.
• Authors of publication: Bihelovic, Filip; Karadzic, Ivanka; Matovic, Radomir; Saicic, Radomir N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 33
• Pages of publication: 5413 - 5424
• a: 6.8534 ± 0.0005 Å
• b: 9.4451 ± 0.0005 Å
• c: 9.3061 ± 0.0006 Å
• α: 90°
• β: 94.8 ± 0.006°
• γ: 90°
• Cell volume: 600.28 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No