Information card for entry 1516078

Structure parameters

• Formula: C21 H28 N2 O3
• Calculated formula: C21 H28 N2 O3
• SMILES: O=C1N2c3c(C(=O)CCN4[C@@H]1[C@@](C[C@H]2OCC)(CCC4)CC)cccc3
• Title of publication: The synthesis of melohenine B and a related natural product.
• Authors of publication: Lancefield, Christopher S.; Zhou, Linna; Lébl, Tomas; Slawin, Alexandra M. Z.; Westwood, Nicholas J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6166 - 6169
• a: 7.4222 ± 0.0011 Å
• b: 9.96 ± 0.0014 Å
• c: 25.642 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1895.6 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No