Information card for entry 1504653

Structure parameters

• Chemical name: cis-8-ethyl-3,13,13-trimethyl-4b,5,8,13,13a,14-hexahydrochromeno [3',4':5,6]pyrido[2,3-c]carbazole
• Formula: C27 H28 N2 O
• Calculated formula: C27 H28 N2 O
• SMILES: O1C[C@H]2C(c3c4c5c(n(c4ccc3N[C@H]2c2c1ccc(C)c2)CC)cccc5)(C)C.O1C[C@@H]2C(c3c4c5c(n(c4ccc3N[C@@H]2c2c1ccc(C)c2)CC)cccc5)(C)C
• 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: 12.1868 ± 0.0009 Å
• b: 11.0925 ± 0.0008 Å
• c: 15.474 ± 0.0011 Å
• α: 90°
• β: 90.073 ± 0.001°
• γ: 90°
• Cell volume: 2091.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No