Information card for entry 1546591

Structure parameters

• Formula: C29 H35 N3 O6
• Calculated formula: C29 H35 N3 O6
• SMILES: O=C(OC(C)(C)C)N=C1N(C2=C(C3(CC2N1C)C=CC(=O)C=C3)c1ccc(OC)cc1)C(=O)OC(C)(C)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: 17.429 ± 0.011 Å
• b: 12.471 ± 0.008 Å
• c: 13.016 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2829 ± 3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0914
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No