Information card for entry 2240137

Structure parameters

• Chemical name: <i>S</i>,<i>N</i>-Dibenzyl-<i>D</i>-penicillamine monohydrate
• Formula: C19 H25 N O3 S
• Calculated formula: C19 H25 N O3 S
• SMILES: S(C([C@@H]([NH2+]Cc1ccccc1)C(=O)[O-])(C)C)Cc1ccccc1.O
• Title of publication: Crystal structure of <i>S</i>,<i>N</i>-dibenzyl-<small>D</small>-penicillamine monohydrate
• Authors of publication: Yoshinari, Nobuto; Konno, Takumi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1209
• a: 19.93 ± 0.002 Å
• b: 6.25 ± 0.0007 Å
• c: 30.645 ± 0.004 Å
• α: 90°
• β: 98.715 ± 0.007°
• γ: 90°
• Cell volume: 3773.1 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes