Information card for entry 4113888

Structure parameters

• Formula: C14 H23 N3 O
• Calculated formula: C14 H23 N3 O
• SMILES: N(C(C)C)C(=N\c1ccccc1OC)/NC(C)C
• Title of publication: Catalytic Construction and Reconstruction of Guanidines: Ti-Mediated Guanylation of Amines and Transamination of Guanidines
• Authors of publication: Tiow-Gan Ong; Glenn P. A. Yap; Darrin S. Richeson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8100 - 8101
• a: 15.368 ± 0.004 Å
• b: 11.131 ± 0.003 Å
• c: 8.602 ± 0.002 Å
• α: 90°
• β: 94.647 ± 0.004°
• γ: 90°
• Cell volume: 1466.6 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No