Information card for entry 7229490

Structure parameters

• Formula: C12 H11 N5 O
• Calculated formula: C12 H11 N5 O
• SMILES: O(c1ccc(c2nc3ncnc(n3c2)N)cc1)C
• Title of publication: A multicomponent reaction of 2-aminoimidazoles: microwave-assisted synthesis of novel 5-aza-7-deaza-adenines
• Authors of publication: Lim, Felicia Phei Lin; Low, Szy Teng; Ho, Elvina Lee King; Halcovitch, Nathan R.; Tiekink, Edward R. T.; Dolzhenko, Anton V.
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 81
• Pages of publication: 51062
• a: 6.9778 ± 0.0001 Å
• b: 12.4862 ± 0.0002 Å
• c: 12.6501 ± 0.0002 Å
• α: 90°
• β: 93.808 ± 0.002°
• γ: 90°
• Cell volume: 1099.72 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No