Information card for entry 4034719

Structure parameters

• Formula: C31 H22 N2
• Calculated formula: C31 H22 N2
• SMILES: n1c2c(c3ccccc3c3c2cccc3)c(c2ccccc2)c2n(c3c(c12)cccc3)CC
• 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: 21.1443 ± 0.0009 Å
• b: 14.1022 ± 0.0006 Å
• c: 15.9946 ± 0.0007 Å
• α: 90°
• β: 110.27 ± 0.001°
• γ: 90°
• Cell volume: 4473.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No