Information card for entry 1553392

Structure parameters

• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: O=C(O)CCCCCCC[C@@H]1C[C@@H]2[C@H]1[C@@H]1[C@H]2[C@@H]2[C@H]1[C@@H]1[C@H]2CC1
• 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: 64.164 ± 0.002 Å
• b: 4.8171 ± 0.0002 Å
• c: 10.9786 ± 0.0004 Å
• α: 90°
• β: 90.556 ± 0.003°
• γ: 90°
• Cell volume: 3393.2 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No