Information card for entry 1503759

Structure parameters

• Formula: C26 H30 N2 O2
• Calculated formula: C26 H30 N2 O2
• SMILES: O=C1N2[C@H](CC(=O)N3[C@H](C1)C[C@H]([C@H]3c1ccccc1)C)C[C@H]([C@H]2c1ccccc1)C
• Title of publication: Reaction discovery employing macrocycles: transannular cyclizations of macrocyclic bis-lactams.
• Authors of publication: Han, Chong; Rangarajan, Sathish; Voukides, Alicia C.; Beeler, Aaron B.; Johnson, Richard; Porco, Jr, John A
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 413 - 416
• a: 7.2454 ± 0.0005 Å
• b: 10.8673 ± 0.0006 Å
• c: 13.585 ± 0.0009 Å
• α: 90°
• β: 93.327 ± 0.004°
• γ: 90°
• Cell volume: 1067.85 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No