Information card for entry 7118766

Structure parameters

• Formula: C28 H47 N3 O6
• Calculated formula: C28 H47 N3 O6
• SMILES: O(N(=O)=O)[C@@]12/C(=N/N(=O)=O)C[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@]1(CC[C@H](OC)C2)C
• Title of publication: Oxidation of cholesterol and O-protected derivatives by the environmental pollutant NO2˙.
• Authors of publication: Zalewski, A. N.; Nathanael, J. G.; White, J. M.; Wille, U.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 21
• Pages of publication: 4060 - 4063
• a: 11.5615 ± 0.0003 Å
• b: 10.114 ± 0.0003 Å
• c: 12.3397 ± 0.0003 Å
• α: 90°
• β: 100.223 ± 0.003°
• γ: 90°
• Cell volume: 1420.01 ± 0.07 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No