Information card for entry 2008437

Structure parameters

• Chemical name: N^6^Anisoyl Adenosine Monohydrate
• Formula: C18 H21 N5 O7
• Calculated formula: C18 H21 N5 O7
• SMILES: n1cnc2c(c1NC(=O)c1ccc(cc1)OC)ncn2[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO.O
• Title of publication: <i>N</i>^6^-Anisoyladenosine monohydrate
• Authors of publication: S. Kolappan; T. P. Seshadri
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 603 - 604
• a: 9.412 ± 0.002 Å
• b: 6.914 ± 0.001 Å
• c: 14.667 ± 0.002 Å
• α: 90 ± 0.01°
• β: 102.89 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 930.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.1021
• Goodness-of-fit parameter for all reflections: 1.013
• Goodness-of-fit parameter for significantly intense reflections: 1.009
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes