Information card for entry 1502378

Structure parameters

• Formula: C16 H19 Br N2 O2
• Calculated formula: C16 H19 Br N2 O2
• SMILES: Brc1cc2[C@H]3N(CCc2cc1)C(=O)[C@H]1[C@@H](ON([C@H]1C3)C)C.Brc1cc2[C@@H]3N(CCc2cc1)C(=O)[C@@H]1[C@H](ON([C@@H]1C3)C)C
• Title of publication: Multicomponent assembly strategies for the synthesis of diverse tetrahydroisoquinoline scaffolds.
• Authors of publication: Granger, Brett A.; Kaneda, Kyosuke; Martin, Stephen F.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4542 - 4545
• a: 9.8637 ± 0.0012 Å
• b: 7.3755 ± 0.0009 Å
• c: 21.361 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1554 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No