Information card for entry 7151351

Structure parameters

• Common name: 6e in paper
• Formula: C25 H26 N2 O2 S
• Calculated formula: C26 H32 N2 O3 S
• SMILES: s1c(C(=O)[C@@H]2[C@]3(c4[nH]c5ccccc5c4CCN3C(=O)C[C@@H]2C)CCCC)ccc1.CO.s1c(C(=O)[C@H]2[C@@]3(c4[nH]c5ccccc5c4CCN3C(=O)C[C@H]2C)CCCC)ccc1.CO
• 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: 9.8924 ± 0.0002 Å
• b: 10.3918 ± 0.0002 Å
• c: 23.1132 ± 0.0004 Å
• α: 90°
• β: 95.472 ± 0.001°
• γ: 90°
• Cell volume: 2365.21 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No