Information card for entry 7151349

Structure parameters

• Common name: 6b in paper
• Formula: C26 H27 N3 O4
• Calculated formula: C26 H27 N3 O4
• SMILES: [C@]12(c3[nH]c4ccccc4c3CCN1C(=O)CC[C@H]2C(=O)c1ccc(cc1)N(=O)=O)CCCC.[C@@]12(c3[nH]c4ccccc4c3CCN1C(=O)CC[C@@H]2C(=O)c1ccc(cc1)N(=O)=O)CCCC
• Title of publication: A diversity oriented four-component approach to tetrahydro-beta-carbolines initiated by Sonogashira coupling.
• Authors of publication: Karpov, Alexei S.; Rominger, Frank; Müller, Thomas J J
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 24
• Pages of publication: 4382 - 4391
• a: 11.762 ± 0.0001 Å
• b: 13.0069 ± 0.0001 Å
• c: 14.7316 ± 0.0002 Å
• α: 90°
• β: 97.724 ± 0.001°
• γ: 90°
• Cell volume: 2233.3 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No