Information card for entry 1546592

Structure parameters

• Formula: C24 H27 N3 O4
• Calculated formula: C24 H27 N3 O4
• SMILES: O(C(C)(C)C)C(=O)NC1=NC2=C(c3ccc(OC)cc3)c3c(CC2N1C)ccc(O)c3
• Title of publication: Tandem Oxidative Dearomatizing Spirocyclizations of Propargyl Guanidines and Ureas.
• Authors of publication: Singh, Ravi P.; Das, Jayanta; Yousufuddin, Muhammed; Gout, Delphine; Lovely, Carl J.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 4110 - 4113
• a: 19.9133 ± 0.0015 Å
• b: 19.9133 ± 0.0015 Å
• c: 11.122 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4410.3 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 1.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No