Information card for entry 1504649

Structure parameters

• Chemical name: cis-9-chloro-5-ethyl-11,16,16-trimethyl-5,8,8a,15,15a,16-hexahydrobenzo[5',6'] pyrrolizino[2',1':5,6]pyrido[2,3-c]carbazole
• Formula: C29 H28 Cl N3
• Calculated formula: C29 H28 Cl N3
• SMILES: Clc1c2n(c3c1cc(C)cc3)C[C@@H]1[C@H]2Nc2c(C1(C)C)c1c(n(CC)c3ccccc13)cc2.Clc1c2n(c3c1cc(C)cc3)C[C@H]1[C@@H]2Nc2c(C1(C)C)c1c(n(CC)c3ccccc13)cc2
• 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: 21.572 ± 0.012 Å
• b: 10.274 ± 0.005 Å
• c: 21.695 ± 0.012 Å
• α: 90°
• β: 100.722 ± 0.009°
• γ: 90°
• Cell volume: 4724 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1083
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No