Information card for entry 7105733

Structure parameters

• Formula: C12 H16 N6 O2
• Calculated formula: C12 H16 N6 O2
• SMILES: o1c(N2CCCC2)nc(nc1=O)N1CCN(CC1)C#N
• Title of publication: Novel Cyclization of Bis-Boc-Guanidines: Expeditive Traceless Synthesis of 1,3,5-Oxadiazinones under Microwave Conditions
• Authors of publication: Gorakh Yellol; Tsai-Wen Chung; Chung-Ming Sun
• Journal of publication: Chem.Commun.
• Year of publication: 2010
• Journal volume: 46
• Pages of publication: 9170
• a: 7.3983 ± 0.0006 Å
• b: 8.0111 ± 0.0006 Å
• c: 11.8143 ± 0.0009 Å
• α: 82.087 ± 0.001°
• β: 73.196 ± 0.001°
• γ: 79.414 ± 0.002°
• Cell volume: 656.24 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.397
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No