Information card for entry 7150841

Structure parameters

• Formula: C30 H45 N O4
• Calculated formula: C30 H45 N O4
• SMILES: [C@@]1(CCC[C@@]2(c3ccc(cc3CC[C@@H]12)C(C)C)C)(C(=O)[O-])C.[NH3+]C[C@H](O)c1ccccc1.OCC
• Title of publication: Solvent control of optical resolution of 2-amino-1-phenylethanol using dehydroabietic acid
• Authors of publication: Taniguchi, Kayoko; Aruga, Marie; Yasutake, Mikio; Hirose, Takuji
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 458 - 463
• a: 12.595 ± 0.003 Å
• b: 6.1165 ± 0.0012 Å
• c: 18.862 ± 0.004 Å
• α: 90°
• β: 106.42 ± 0.03°
• γ: 90°
• Cell volume: 1393.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1077
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No