Information card for entry 7152402

Structure parameters

• Formula: C12 H17 N O3
• Calculated formula: C12 H17 N O3
• SMILES: n1cc(c(cc1)[C@@H]([C@@](C(=O)OC)(O)C)C)C
• Title of publication: Synthesis of anti and syn hydroxy-iso-evoninic acids.
• Authors of publication: Warren, Sarah A.; Stokes, Stephen; Frampton, Christopher S.; White, Andrew J. P.; Spivey, Alan C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 4685 - 4688
• a: 5.97836 ± 0.00004 Å
• b: 12.6707 ± 0.00007 Å
• c: 15.76352 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1194.09 ± 0.012 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No