Information card for entry 1508749

Structure parameters

• Formula: C31 H23 N O2
• Calculated formula: C31 H23 N O2
• SMILES: n1(c2ccccc2c(c1)/C(=C(C=O)\C(=O)c1ccccc1)c1ccccc1)Cc1ccccc1
• 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: 11.0527 ± 0.0009 Å
• b: 18.2393 ± 0.0014 Å
• c: 11.3777 ± 0.0009 Å
• α: 90°
• β: 92.426 ± 0.001°
• γ: 90°
• Cell volume: 2291.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No