Information card for entry 1515317

Structure parameters

• Common name: ButBisThyPropOic_Compound9
• Chemical name: ButBisThyPropOic
• Formula: C20 H30 N4 O10
• Calculated formula: C20 H30 N4 O10
• SMILES: OC(=O)CCN1C=C(C)C(=O)N(C1=O)CCCCN1C(=O)C(C)=CN(C1=O)CCC(=O)O.O.O
• 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: 7.6 ± 0.0015 Å
• b: 8.9 ± 0.0018 Å
• c: 9.45 ± 0.0019 Å
• α: 96.93 ± 0.03°
• β: 111.13 ± 0.03°
• γ: 101.53 ± 0.03°
• Cell volume: 571.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No