Information card for entry 7150843

Structure parameters

• Formula: C48 H67 N O5
• Calculated formula: C48 H67 N O5
• SMILES: [NH3+]C[C@@H](O)c1ccccc1.c1c(ccc2c1CC[C@@H]1[C@@]2(CCC[C@@]1(C)C(=O)[O-])C)C(C)C.c1c(ccc2c1CC[C@@H]1[C@@]2(CCC[C@@]1(C)C(=O)O)C)C(C)C
• 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: 6.3023 ± 0.0008 Å
• b: 19.07 ± 0.002 Å
• c: 35.095 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4217.9 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1378
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No