Information card for entry 1503720

Structure parameters

• Formula: C44 H67 N9 O4
• Calculated formula: C44 H67 N9 O4
• SMILES: [nH]1c(nc2c(c1=O)ccn2CC1CCCCC1)NC(=O)NC(CC(C)(C)C)(C)C.n1c(ccc2ccc(nc12)NC(=O)CCCCCC)NC(=O)CCCCCC
• 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: 10.773 ± 0.006 Å
• b: 11.224 ± 0.006 Å
• c: 19.641 ± 0.01 Å
• α: 105.078 ± 0.008°
• β: 101.351 ± 0.008°
• γ: 96.175 ± 0.008°
• Cell volume: 2216 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1883
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No