Information card for entry 4034720

Structure parameters

• Formula: C40 H36 N2 O2 S
• Calculated formula: C40 H36 N2 O2 S
• SMILES: S(=O)(=O)(/N=C1\N(c2c(/C1=C(/C=C(c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1)cccc2)CC)c1ccc(cc1)C
• Title of publication: Transition-Metal-Free, Brønsted Acid-Mediated Cascade Sequence in the Reaction of Propargyl Alcohols with Sulfonamido-indoles/-indolines: Highly Substituted δ- and α-Carbolines.
• Authors of publication: Selvaraj, Karuppu; Swamy, K. C. Kumara
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 15043 - 15056
• a: 15.9963 ± 0.0008 Å
• b: 15.7038 ± 0.001 Å
• c: 13.4664 ± 0.0006 Å
• α: 90°
• β: 97.196 ± 0.005°
• γ: 90°
• Cell volume: 3356.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0969
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No