Information card for entry 1503758

Structure parameters

• Formula: C55 H67 N5 O5
• Calculated formula: C55 H67 N5 O5
• SMILES: O=C1N[C@@H]([C@@H](C=CCC(=O)N[C@@H]([C@@H](C=CC1)C)c1ccccc1)C)c1ccccc1.O=CN(C)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: 9.3395 ± 0.0005 Å
• b: 10.0113 ± 0.0006 Å
• c: 26.2699 ± 0.0015 Å
• α: 90°
• β: 95.589 ± 0.003°
• γ: 90°
• Cell volume: 2444.6 ± 0.2 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: 0.0569
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No