Information card for entry 1507099

Structure parameters

• Formula: C29 H31 N7 O3
• Calculated formula: C29 H31 N7 O3
• SMILES: C1(=O)Nc2c(cc3c(n2)nccc3)C(=O)N1c1c(cccc1C)C.c1cc(cc(n1)NC(=O)NCCCC)C
• 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: 10.895 ± 0.003 Å
• b: 10.97 ± 0.003 Å
• c: 12.255 ± 0.003 Å
• α: 93.396 ± 0.005°
• β: 96.415 ± 0.004°
• γ: 113.477 ± 0.004°
• Cell volume: 1326.4 ± 0.6 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: 0.0874
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No