Information card for entry 1516721

Structure parameters

• Common name: VBT-4Pyr
• Chemical name: VBT-4Pyr
• Formula: C19 H17 N3 O2
• Calculated formula: C19 H17 N3 O2
• SMILES: O=C1N(Cc2ccc(cc2)/C=C/c2ccncc2)C=C(C)C(=O)N1
• Title of publication: Synthesis of thyminyl stilbazoles and their photo-reactivity.
• Authors of publication: Johnston, Priscilla; Nishikami, Yuki; Saito, Kei
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2014
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 1290 - 1296
• a: 16.482 ± 0.003 Å
• b: 4.96 ± 0.001 Å
• c: 18.568 ± 0.004 Å
• α: 90°
• β: 91.72 ± 0.03°
• γ: 90°
• Cell volume: 1517.3 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71082 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No