Information card for entry 1502221

Structure parameters

• Formula: C18 H23 Br N2 O2
• Calculated formula: C18 H23 Br N2 O2
• SMILES: Brc1c([C@H]2N(C[C@@H]3[C@@H](N(OC3)C)C2)C(=O)CCC=C)cccc1.Brc1c([C@@H]2N(C[C@H]3[C@H](N(OC3)C)C2)C(=O)CCC=C)cccc1
• Title of publication: Multicomponent assembly and diversification of novel heterocyclic scaffolds derived from 2-arylpiperidines.
• Authors of publication: Hardy, Simon; Martin, Stephen F.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3102 - 3105
• a: 15.9696 ± 0.0015 Å
• b: 11.2841 ± 0.0011 Å
• c: 9.6423 ± 0.001 Å
• α: 90°
• β: 96.361 ± 0.003°
• γ: 90°
• Cell volume: 1726.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No