Information card for entry 1504648

Structure parameters

• Chemical name: cis-5-ethyl-9,16,16-trimethyl-5,8,8a,15,15a,16-hexahydrobenzo [5',6']pyrrolizino [2',1':5,6]pyrido[2,3-c]carbazole
• Formula: C29 H29 N3
• Calculated formula: C29 H29 N3
• SMILES: n1(c2ccc3N[C@H]4c5n(c6ccccc6c5C)C[C@H]4C(c3c2c2c1cccc2)(C)C)CC.n1(c2ccc3N[C@@H]4c5n(c6ccccc6c5C)C[C@@H]4C(c3c2c2c1cccc2)(C)C)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: 25.18 ± 0.007 Å
• b: 6.0388 ± 0.0017 Å
• c: 30.338 ± 0.009 Å
• α: 90°
• β: 104.905 ± 0.004°
• γ: 90°
• Cell volume: 4458 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2742
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No