Information card for entry 4034718

Structure parameters

• Formula: C35 H29 Cl2 N2
• Calculated formula: C35 H29 Cl2 N2
• SMILES: Clc1c(cc(c2nc3c4c(n(c3c(c2c2ccccc2)c2ccc(cc2)C(C)(C)C)CC)cccc4)cc1)Cl
• 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: 10.0035 ± 0.0006 Å
• b: 13.0323 ± 0.0009 Å
• c: 13.1608 ± 0.0008 Å
• α: 108.315 ± 0.002°
• β: 107.297 ± 0.002°
• γ: 100.516 ± 0.002°
• Cell volume: 1481.36 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.2383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No