Information card for entry 4031179

Structure parameters

• Common name: AD-314
• Formula: C21 H41 N3 O4 Si2
• Calculated formula: C21 H41 N3 O4 Si2
• SMILES: [Si](O[C@@H]1CN(CC2NC(=O)NC(=O)C=2)C[C@H]1O[Si](C(C)(C)C)(C)C)(C(C)(C)C)(C)C
• Title of publication: Hydrogen-Bonding Complexes of 5-Azauracil and Uracil Derivatives in Organic Medium.
• Authors of publication: Diez-Martinez, Alba; Kim, Eun-Kyong; Krishnamurthy, Ramanarayanan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 14
• Pages of publication: 7066 - 7075
• a: 6.738 ± 0.0003 Å
• b: 10.5506 ± 0.0004 Å
• c: 19.1623 ± 0.0008 Å
• α: 90°
• β: 99.501 ± 0.002°
• γ: 90°
• Cell volume: 1343.56 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No