Information card for entry 1508748

Structure parameters

• Formula: C41 H34 N2 O3
• Calculated formula: C41 H34 N2 O3
• SMILES: n1(c2c(cccc2)c2c1C(N(C(=C2c1ccccc1)C(=O)c1ccccc1)c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Facile Synthesis of Fully Substituted Dihydro-β-carbolines via Brønsted Acid Promoted Cascade Reactions of α-Indolyl Propargylic Alcohols with Nitrones.
• Authors of publication: Wang, Lu; Xie, Xin; Liu, Yuanhong
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5848 - 5851
• a: 10.6049 ± 0.0012 Å
• b: 12.7109 ± 0.0014 Å
• c: 13.5229 ± 0.0017 Å
• α: 77.588 ± 0.002°
• β: 68.722 ± 0.002°
• γ: 76.712 ± 0.002°
• Cell volume: 1635.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No