Information card for entry 1503721

Structure parameters

• Formula: C22 H33 N5 O4
• Calculated formula: C22 H33 N5 O4
• SMILES: c1(nc2c(c(=O)[nH]1)cc(CC(=O)OCC)n2CC1CCCCC1)NC(=O)NCCCC
• Title of publication: Hydrogen-bonded DeUG x DAN heterocomplex: structure and stability and a scalable synthesis of DeUG with reactive functionality.
• Authors of publication: Kuykendall, Darrell W.; Anderson, Cyrus A.; Zimmerman, Steven C.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 61 - 64
• a: 8.0384 ± 0.0007 Å
• b: 16.6403 ± 0.0015 Å
• c: 33.381 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4465.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.1977
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No