Information card for entry 1550449

Structure parameters

• Formula: C22 H32 N2 O9.5 P S
• Calculated formula: C22 H32 N2 O9.5 P S
• SMILES: S1c2ccccc2N(CC[NH+](C)C)C(=O)[C@H](OC(=O)C)[C@@H]1c1ccc(cc1)OC.P(=O)(O)(O)[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: 8.7929 ± 0.0001 Å
• b: 12.6645 ± 0.0001 Å
• c: 23.7867 ± 0.0002 Å
• α: 82.3345 ± 0.0007°
• β: 81.4117 ± 0.0007°
• γ: 89.9824 ± 0.0007°
• Cell volume: 2595.2 ± 0.04 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections: 0.1283
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9968
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No