Information card for entry 1502458

Structure parameters

• Formula: C23 H27 N O2
• Calculated formula: C23 H27 N O2
• SMILES: O=C1N(Cc2ccccc2)[C@H]2[C@]3([C@@H]1CC=CC[C@]3(C(=O)CC2)CC=C)C.O=C1N(Cc2ccccc2)[C@@H]2[C@@]3([C@H]1CC=CC[C@@]3(C(=O)CC2)CC=C)C
• 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: 9.2396 ± 0.0001 Å
• b: 14.8406 ± 0.0002 Å
• c: 27.0972 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3715.6 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections: 0.1409
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No