Information card for entry 2018793

Structure parameters

• Common name: 9-deazahypoxanthine
• Chemical name: 3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
• Formula: C6 H5 N3 O
• Calculated formula: C6 H5 N3 O
• SMILES: [nH]1cnc2c(c1=O)[nH]cc2
• Title of publication: Infinite ladder-like chains organized into a three-dimensional zigzag supramolecular architecture in 9-deazahypoxanthine
• Authors of publication: Novotná, Radka; Trávníček, Zdeněk
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 158 - 161
• a: 4.8315 ± 0.0012 Å
• b: 19.976 ± 0.005 Å
• c: 6.3551 ± 0.0013 Å
• α: 90°
• β: 104.69 ± 0.02°
• γ: 90°
• Cell volume: 593.3 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes