Information card for entry 4024440

Structure parameters

• Formula: C27 H26 Cl N3 O4
• Calculated formula: C27 H26 Cl N3 O4
• SMILES: [Cl-].[C@@H]1([NH+]([C@@H](Cc2c3ccccc3[nH]c12)C(=O)OCC)Cc1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Study of the Cis to Trans Isomerization of 1-Phenyl-2,3-disubstituted Tetrahydro-β-carbolines at C(1). Evidence for the Carbocation-Mediated Mechanism
• Authors of publication: Hephzibah J. Kumpaty; Michael L. Van Linn; M. Shahjahan Kabir; F. Holger Försterling; Jeffrey R. Deschamps; James M. Cook
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2771 - 2779
• a: 9.3419 ± 0.0006 Å
• b: 13.3456 ± 0.0007 Å
• c: 19.2967 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2405.8 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No