Information card for entry 1503039

Structure parameters

• Formula: C18 H21 N3 O3
• Calculated formula: C18 H21 N3 O3
• SMILES: O(c1ccccc1C(=O)NNC(=O)Nc1ccccc1)CC(C)C
• Title of publication: Multiple hydrogen-bond-mediated molecular duplexes based on the self-complementary amidourea motif.
• Authors of publication: Chu, Wei-Jun; Yang, Yong; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 3156 - 3159
• a: 16.143 ± 0.003 Å
• b: 6.4594 ± 0.0013 Å
• c: 17.674 ± 0.004 Å
• α: 90°
• β: 116.29 ± 0.03°
• γ: 90°
• Cell volume: 1652.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No