Information card for entry 4106854

Structure parameters

• Formula: C13 H22 O3
• Calculated formula: C13 H22 O3
• SMILES: O=C1OC[C@]2(CC1)CCCC([C@@H]2CO)(C)C
• Title of publication: A Concise Total Synthesis of (-)-Maoecrystal Z
• Authors of publication: Jacob Y. Cha; John T. S. Yeoman; Sarah E. Reisman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14964 - 14967
• a: 8.3489 ± 0.0004 Å
• b: 7.3054 ± 0.0003 Å
• c: 9.9944 ± 0.0005 Å
• α: 90°
• β: 105.627 ± 0.003°
• γ: 90°
• Cell volume: 587.05 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.709
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No