Information card for entry 1567715

Structure parameters

• Chemical name: 3-cyclohexyl-1,1-dipropylurea
• Formula: C13 H26 N2 O
• Calculated formula: C13 H26 N2 O
• Title of publication: Chemo- and regio-selective amidation of indoles with isocyanates using borane Lewis acids
• Authors of publication: Dasgupta, Ayan; Guerzoni, Michael G.; Alotaibi, Nusaybah; van Ingen, Yara; Farshadfar, Kaveh; Richards, Emma; Ariafard, Alireza; Melen, Rebecca L.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 5982 - 5990
• a: 16.5207 ± 0.0004 Å
• b: 9.9632 ± 0.0002 Å
• c: 34.818 ± 0.0009 Å
• α: 90°
• β: 91.771 ± 0.002°
• γ: 90°
• Cell volume: 5728.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No