Information card for entry 2218955

Structure parameters

• Chemical name: 1,3-Dicyclohexyl-1-isonicotinoylurea monohydrate
• Formula: C19 H29 N3 O3
• Calculated formula: C19 H29 N3 O3
• SMILES: O=C(N(C1CCCCC1)C(=O)NC1CCCCC1)c1ccncc1.O
• Title of publication: 1,3-Dicyclohexyl-1-isonicotinoylurea monohydrate
• Authors of publication: Wang, Cun-Kuan; Zhou, Feng-Yan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1451
• a: 6.6694 ± 0.0013 Å
• b: 11.106 ± 0.002 Å
• c: 13.248 ± 0.003 Å
• α: 98.55 ± 0.03°
• β: 94.11 ± 0.03°
• γ: 97.49 ± 0.03°
• Cell volume: 957.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes