Information card for entry 1504646

Structure parameters

• Chemical name: Trans-9-chloro-5-ethyl-16,16-dimethyl-5,8,8a,15,15a,16-hexahydrobenzo [5',6']pyrrolizino [2',1':5,6]pyrido[2,3-c]carbazole
• Formula: C28 H26 Cl N3
• Calculated formula: C28 H26 Cl N3
• SMILES: Clc1c2c(n3C[C@@H]4C(c5c(N[C@H]4c13)ccc1n(c3c(c51)cccc3)CC)(C)C)cccc2.Clc1c2c(n3C[C@H]4C(c5c(N[C@@H]4c13)ccc1n(c3c(c51)cccc3)CC)(C)C)cccc2
• 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: 15.323 ± 0.0018 Å
• b: 12.4769 ± 0.0015 Å
• c: 11.8279 ± 0.0014 Å
• α: 90°
• β: 104.483 ± 0.002°
• γ: 90°
• Cell volume: 2189.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No