Information card for entry 1515314

Structure parameters

• Common name: ThyPropOate
• Chemical name: ThyPropOate
• Formula: C9 H12 N2 O4
• Calculated formula: C9 H12 N2 O4
• SMILES: O=C1NC(=O)N(CCC(=O)OC)C=C1C
• 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: 8.927 ± 0.0018 Å
• b: 14.369 ± 0.003 Å
• c: 7.764 ± 0.0016 Å
• α: 90°
• β: 90.6 ± 0.03°
• γ: 90°
• Cell volume: 995.8 ± 0.4 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: 0.087
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71253 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No