Information card for entry 1503760

Structure parameters

• Formula: C28 H34 N2 O2
• Calculated formula: C28 H34 N2 O2
• SMILES: O=C1N2[C@@H]([C@H](C(=O)N3[C@@H]([C@H]1C)C[C@@H]([C@@H]3c1ccccc1)C)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: 10.3629 ± 0.0019 Å
• b: 14.474 ± 0.003 Å
• c: 15.641 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2346 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No