Information card for entry 1502457

Structure parameters

• Formula: C24 H29 N O4
• Calculated formula: C24 H29 N O4
• SMILES: O=C1N([C@@H]2CCC(=C[C@@]2([C@]1(C(=O)OC)CC=C)C)OCC=C)Cc1ccccc1.O=C1N([C@H]2CCC(=C[C@]2([C@@]1(C(=O)OC)CC=C)C)OCC=C)Cc1ccccc1
• Title of publication: Expedient Route to the functionalized calyciphylline A-type skeleton via a Michael addition-RCM strategy.
• Authors of publication: Sladojevich, Filippo; Michaelides, Iacovos N.; Benjamin, Darses; Ward, John W.; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5132 - 5135
• a: 7.6066 ± 0.0001 Å
• b: 9.2391 ± 0.0001 Å
• c: 14.9025 ± 0.0002 Å
• α: 83.0578 ± 0.0007°
• β: 87.1663 ± 0.0007°
• γ: 84.9449 ± 0.0006°
• Cell volume: 1034.8 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9617
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No