Information card for entry 1515316

Structure parameters

• Common name: ThyPropAmide
• Chemical name: ThyPropAmide
• Formula: C8 H11 N3 O3
• Calculated formula: C8 H11 N3 O3
• SMILES: O=C1NC(=O)C(=CN1CCC(=O)N)C
• Title of publication: The interplay between hydrogen bonding and π-π stacking interactions in the crystal packing of N1-thyminyl derivatives, and implications for the photo-chemical [2π + 2π]-cycloaddition of thyminyl compounds.
• Authors of publication: Johnston, Priscilla; Izgorodina, Ekaterina I.; Saito, Kei
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2012
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 1938 - 1951
• a: 7.3571 ± 0.0015 Å
• b: 15.243 ± 0.003 Å
• c: 15.854 ± 0.003 Å
• α: 90°
• β: 90.18 ± 0.03°
• γ: 90°
• Cell volume: 1777.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No