Information card for entry 1553393

Structure parameters

• Formula: C28 H36 O3
• Calculated formula: C28 H36 O3
• Title of publication: Absolute Configurations of Naturally Occurring [5]- and [3]-Ladderanoic Acids: Isolation, Chiroptical Spectroscopy, and Crystallography.
• Authors of publication: Raghavan, Vijay; Johnson, Jordan L.; Stec, Donald F.; Song, Bongkeun; Zajac, Grzegorz; Baranska, Malgorzata; Harris, Constance M.; Schley, Nathan D.; Polavarapu, Prasad L.; Harris, Thomas M.
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 2654 - 2666
• a: 5.3774 ± 0.0003 Å
• b: 14.7492 ± 0.0006 Å
• c: 43.061 ± 0.002 Å
• α: 90°
• β: 90.817 ± 0.005°
• γ: 90°
• Cell volume: 3414.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0767
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No