Information card for entry 1504655

Structure parameters

• Chemical name: trans-8-ethyl-3,13,13-trimethyl-2,3,4,4a,5,8,13,13a-octahydro-1H-indolo [3,2-a]acridine
• Formula: C24 H30 N2
• Calculated formula: C24 H30 N2
• SMILES: n1(c2ccccc2c2c3C(C)(C)[C@H]4CC[C@H](C)C[C@@H]4Nc3ccc12)CC.n1(c2ccccc2c2c3C(C)(C)[C@@H]4CC[C@@H](C)C[C@H]4Nc3ccc12)CC
• Title of publication: An Efficient, one-pot synthesis of isomeric ellipticine derivatives through intramolecular imino-Diels-Alder reaction
• Authors of publication: Gaddam, Vikram; Nagarajan, Rajagopal
• Journal of publication: Organic Letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1975 - 1978
• a: 9.456 ± 0.004 Å
• b: 9.538 ± 0.004 Å
• c: 21.796 ± 0.008 Å
• α: 90°
• β: 94.887 ± 0.006°
• γ: 90°
• Cell volume: 1958.7 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No