Information card for entry 7154563

Structure parameters

• Common name: 1,1,3-Trimethyl-2,3-dihydro-1H-perimidin-1-ium bromide
• Formula: C14 H21 Br N2 O2
• Calculated formula: C14 H21 Br N2 O2
• SMILES: [Br-].[N+]1(c2c3c(N(C1)C)cccc3ccc2)(C)C.O.O
• Title of publication: The first proton sponge-based amino acids: synthesis, acid-base properties and some reactivity.
• Authors of publication: Ozeryanskii, Valery A.; Gorbacheva, Anastasia Yu; Pozharskii, Alexander F.; Vlasenko, Marina P.; Tereznikov, Alexander Yu; Chernov'yants, Margarita S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 8524 - 8532
• a: 7.0938 ± 0.0003 Å
• b: 11.5502 ± 0.0005 Å
• c: 18.1965 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1490.93 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0275
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No