Information card for entry 1504610

Structure parameters

• Formula: C22 H29 Br N2
• Calculated formula: C22 H29 Br N2
• SMILES: Brc1ccc(N2CCN(C[C@@H]2CC(C)C)Cc2ccccc2)cc1C
• Title of publication: Synthesis and structure of 1,4-dipiperazino benzenes: chiral terphenyl-type peptide helix mimetics.
• Authors of publication: Maity, Prantik; König, Burkhard
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1473 - 1476
• a: 9.319 ± 0.0003 Å
• b: 5.5464 ± 0.0002 Å
• c: 19.6979 ± 0.0004 Å
• α: 90°
• β: 96.756 ± 0.002°
• γ: 90°
• Cell volume: 1011.05 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0826
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No