Information card for entry 1502272

Structure parameters

• Formula: C23 H41 N5 O3
• Calculated formula: C23 H41 N5 O3
• SMILES: CC(C)(C)NC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)NC1CCCCC1
• Title of publication: A nonpeptidic reverse-turn scaffold stabilized by urea-based dual intramolecular hydrogen bonding.
• Authors of publication: Medda, Amiya K.; Park, Chul Min; Jeon, Aram; Kim, Hyunwoo; Sohn, Jeong-Hun; Lee, Hee-Seung
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3486 - 3489
• a: 10.1633 ± 0.0002 Å
• b: 9.93 ± 0.0002 Å
• c: 12.1706 ± 0.0003 Å
• α: 90°
• β: 96.277 ± 0.001°
• γ: 90°
• Cell volume: 1220.91 ± 0.05 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0417
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No