Information card for entry 1550457

Structure parameters

• Formula: C10 H16 N2 O4
• Calculated formula: C10 H16 N2 O4
• SMILES: O[C@H]([C@H]([NH2+]C)C)c1ccccc1.O=N(=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: 6.0401 ± 0.0003 Å
• b: 29.3553 ± 0.0008 Å
• c: 7.3828 ± 0.0003 Å
• α: 90°
• β: 112.806 ± 0.005°
• γ: 90°
• Cell volume: 1206.7 ± 0.1 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 160.15 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: 0.0787
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No