Information card for entry 1547118

Structure parameters

• Formula: C25 H21 N2 O3
• Calculated formula: C25 H21 N2 O3
• SMILES: O1/C(=N\c2ccccc2)N(C2C1=C(C1(C2)C=CC(=O)C=C1)c1ccc(OC)cc1)C
• 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: 9.6628 ± 0.0017 Å
• b: 18.241 ± 0.003 Å
• c: 11.829 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2085 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No