Information card for entry 1505555

Structure parameters

• Formula: C15 H20 Br Cl N2 O2
• Calculated formula: C15 H20 Br Cl N2 O2
• SMILES: Brc1c([C@@H]2C[C@@H]3[NH+](OC[C@@H]3CN2C(=O)C)C)cccc1.[Cl-].Brc1c([C@H]2C[C@H]3[NH+](OC[C@H]3CN2C(=O)C)C)cccc1.[Cl-]
• Title of publication: Applications of multicomponent reactions for the synthesis of diverse heterocyclic scaffolds.
• Authors of publication: Sunderhaus, James D.; Dockendorff, Chris; Martin, Stephen F.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4223 - 4226
• a: 7.9092 ± 0.0002 Å
• b: 11.1819 ± 0.0003 Å
• c: 18.8422 ± 0.0005 Å
• α: 90°
• β: 93.523 ± 0.001°
• γ: 90°
• Cell volume: 1663.25 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No