Information card for entry 7151348

Structure parameters

• Common name: 6a in paper
• Formula: C25 H28 Cl2 N2 O2 S
• Calculated formula: C25 H28 Cl2 N2 O2 S
• SMILES: s1cccc1C(=O)[C@@H]1[C@]2(c3[nH]c4ccccc4c3CCN2C(=O)CC1)CCCC.C(Cl)Cl.s1cccc1C(=O)[C@H]1[C@@]2(c3[nH]c4ccccc4c3CCN2C(=O)CC1)CCCC.C(Cl)Cl
• 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: 24.2176 ± 0.0008 Å
• b: 14.582 ± 0.0005 Å
• c: 14.204 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5016 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No