Information card for entry 1550454

Structure parameters

• Formula: C16 H21 N O4 S
• Calculated formula: C16 H21 N O4 S
• SMILES: S(=O)(=O)([O-])c1ccccc1.O[C@@H](c1ccccc1)[C@H]([NH2+]C)C
• Title of publication: Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients
• Authors of publication: Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 145 - 151
• a: 5.72587 ± 0.00004 Å
• b: 20.83882 ± 0.0001 Å
• c: 6.92054 ± 0.00004 Å
• α: 90°
• β: 98.3547 ± 0.0005°
• γ: 90°
• Cell volume: 816.998 ± 0.008 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No