Information card for entry 2018583

Structure parameters

• Common name: PH46 (S)-(-)-methylbenzylamine salt
• Chemical name: (1<i>S</i>)-1-Phenylethanaminium 4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>- [2,2'-biinden]-2-yl]methyl}benzoate
• Formula: C34 H33 N O3
• Calculated formula: C34 H33 N O3
• SMILES: O=C([O-])c1ccc(cc1)C[C@@]1([C@H](O)c2ccccc2C1)C1=Cc2ccccc2C1.[NH3+][C@H](c1ccccc1)C
• Title of publication: (1<i>S</i>)-1-Phenylethanaminium 4-{[(1<i>S</i>,2<i>S</i>)-1-hydroxy-2,3-dihydro-1<i>H</i>,1'<i>H</i>-[2,2'-biinden]-2-yl]methyl}benzoate
• Authors of publication: Frampton, Christopher S.; Zhang, Tao; Scalabrino, Gaia A.; Frankish, Neil; Sheridan, Helen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o323 - o326
• a: 11.035 ± 0.0003 Å
• b: 10.1713 ± 0.0003 Å
• c: 11.8533 ± 0.0003 Å
• α: 90°
• β: 93.678 ± 0.002°
• γ: 90°
• Cell volume: 1327.68 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes