Information card for entry 1507098

Structure parameters

• Formula: C22 H22 N4 O3
• Calculated formula: C22 H22 N4 O3
• SMILES: C1(=O)N(C(=O)c2c(N1)nc1c(cccn1)c2)c1c(cccc1C)C.O1CCCC1
• Title of publication: With regard to the hydrogen bonding in complexes of pyridylureas, less is more. a role for shape complementarity and CH...O interactions?
• Authors of publication: Quinn, Jordan R.; Zimmerman, Steven C.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1649 - 1652
• a: 11.785 ± 0.004 Å
• b: 12.738 ± 0.004 Å
• c: 14.103 ± 0.004 Å
• α: 90°
• β: 110.099 ± 0.004°
• γ: 90°
• Cell volume: 1988.2 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0779
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No