Information card for entry 1504652

Structure parameters

• Chemical name: trans-3-bromo-8-ethyl-13,13-dimethyl-4b,5,8,13,13a,14-hexahydrochromeno [3',4':5,6] pyrido[2,3-c]carbazole
• Formula: C26 H25 Br N2 O
• Calculated formula: C26 H25 Br N2 O
• SMILES: Brc1ccc2OC[C@@H]3C(c4c5c6c(n(c5ccc4N[C@H]3c2c1)CC)cccc6)(C)C.Brc1ccc2OC[C@H]3C(c4c5c6c(n(c5ccc4N[C@@H]3c2c1)CC)cccc6)(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: 14.839 ± 0.004 Å
• b: 8.785 ± 0.002 Å
• c: 15.888 ± 0.004 Å
• α: 90°
• β: 91.424 ± 0.004°
• γ: 90°
• Cell volume: 2070.5 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No