Information card for entry 1555445

Structure parameters

• Formula: C24 H21 N5 O2
• Calculated formula: C24 H21 N5 O2
• SMILES: O=C(N1CCOCC1)c1ccc(n2nnc(n2)c2ccccc2)c(c1)c1ccccc1
• Title of publication: One-Pot Reactions for Synthesis of 2,5-Substituted Tetrazoles from Aryldiazonium Salts and Amidines.
• Authors of publication: Ramanathan, Mani; Wang, Yu-Hao; Liu, Shiuh-Tzung
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5886 - 5889
• a: 8.7322 ± 0.0007 Å
• b: 9.9954 ± 0.0007 Å
• c: 12.0561 ± 0.001 Å
• α: 78.166 ± 0.007°
• β: 89.574 ± 0.007°
• γ: 82.698 ± 0.006°
• Cell volume: 1021.37 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No