Information card for entry 1550448

Structure parameters

• Formula: C22 H27 N3 O7 S
• Calculated formula: C22 H27 N3 O7 S
• SMILES: S1c2ccccc2N(CC[NH+](C)C)C(=O)[C@H](OC(=O)C)[C@@H]1c1ccc(cc1)OC.N(=O)(=O)[O-]
• 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: 6.3765 ± 0.0001 Å
• b: 8.8174 ± 0.0001 Å
• c: 42.942 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2414.38 ± 0.06 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 5
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9931
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No