Information card for entry 2018556

Structure parameters

• Chemical name: (1-{[2-(6-Methoxynaphthalen-1-yl)ethyl]amino}ethylidene)oxidanium bromide monohydrate
• Formula: C15 H20 Br N O3
• Calculated formula: C15 H20 Br N O3
• SMILES: [Br-].C(=[NH+]CCc1cccc2cc(ccc12)OC)(O)C.O
• Title of publication: (1-{[2-(6-Methoxynaphthalen-1-yl)ethyl]amino}ethylidene)oxidanium bromide monohydrate
• Authors of publication: Huang, Yu; Zhong, Jia-Liang; Hanbin, Shan; Li, Min; Yuan, Zhe-Dong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o308 - o310
• a: 11.9376 ± 0.0001 Å
• b: 7.3761 ± 0.0001 Å
• c: 18.1618 ± 0.0002 Å
• α: 90°
• β: 102.979 ± 0.001°
• γ: 90°
• Cell volume: 1558.34 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes