Information card for entry 7115413

Structure parameters

• Formula: C17 H16 Br2 N2
• Calculated formula: C17 H16 Br2 N2
• SMILES: Brc1cc(cc2CN3c4c(Br)cc(cc4CN(c12)C3)C)C
• Title of publication: Synthesis of enantiomerically pure Troger's base derivatives via chiral disulfoxides
• Authors of publication: Pavol Ondrisek; Rino Schwenk; Jan Cvengros
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9168
• a: 7.6662 ± 0.0011 Å
• b: 8.3832 ± 0.0012 Å
• c: 12.0468 ± 0.0017 Å
• α: 90°
• β: 96.193 ± 0.002°
• γ: 90°
• Cell volume: 769.7 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0569
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No