Information card for entry 2222024

Structure parameters

• Chemical name: 2,4-Bis(4-bromophenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C20 H19 Br2 N O
• Calculated formula: C20 H19 Br2 N O
• SMILES: Brc1ccc([C@@H]2[C@@H]3CCC[C@H]([C@H](c4ccc(Br)cc4)N2)C3=O)cc1
• Title of publication: 2,4-Bis(4-bromophenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Parthiban, P.; Ramkumar, V.; Amirthaganesan, S.; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1356
• a: 6.9415 ± 0.0003 Å
• b: 10.4489 ± 0.0004 Å
• c: 13.2888 ± 0.0005 Å
• α: 101.542 ± 0.002°
• β: 100.391 ± 0.002°
• γ: 94.472 ± 0.002°
• Cell volume: 922.34 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes