Information card for entry 4028951

Structure parameters

• Formula: C27 H25 N3 O4
• Calculated formula: C27 H25 N3 O4
• SMILES: [C@H]1(N([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: Kumpaty, Hephzibah J.; Van Linn, Michael L.; Kabir, M. Shahjahan; Försterling, F. Holger; Deschamps, Jeffrey R.; Cook, James M.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 2771 - 2779
• a: 7.7011 ± 0.0005 Å
• b: 7.6079 ± 0.0005 Å
• c: 38.271 ± 0.003 Å
• α: 90°
• β: 93.031 ± 0.001°
• γ: 90°
• Cell volume: 2239.1 ± 0.3 ų
• Cell temperature: 103 ± 1 K
• Ambient diffraction temperature: 103 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No