Information card for entry 7061956

Structure parameters

• Formula: C18 H23 Br N2
• Calculated formula: C18 H23 Br N2
• Title of publication: Dialkylamino and trialkylammonium groups in close proximity: intra- and intermolecular ways of formation, structural consequences, and properties. A case of metal-free directed ortho alkylation
• Authors of publication: Kolupaeva, Ekaterina V.; Ozeryanskii, Valery A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 17140 - 17144
• a: 7.7965 ± 0.0001 Å
• b: 18.2667 ± 0.0002 Å
• c: 11.3714 ± 0.0001 Å
• α: 90°
• β: 91.614 ± 0.001°
• γ: 90°
• Cell volume: 1618.83 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0139
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No