Information card for entry 1550443

Structure parameters

• Formula: C7 H15 Br N2 O
• Calculated formula: C7 H15 Br N2 O
• SMILES: N#CC[C@@H](O)C[N+](C)(C)C.[Br-]
• 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: 7.5269 ± 0.0002 Å
• b: 9.1017 ± 0.0003 Å
• c: 7.93 ± 0.0003 Å
• α: 90°
• β: 107.161 ± 0.004°
• γ: 90°
• Cell volume: 519.08 ± 0.03 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.0338
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for all reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No