Information card for entry 1516724

Structure parameters

• Common name: VBMT3Pyr
• Chemical name: VBMT3Pyr
• Formula: C20 H19 N3 O2
• Calculated formula: C20 H19 N3 O2
• SMILES: N1(C(=O)N(C(=O)C(=C1)C)C)Cc1ccc(/C=C/c2cccnc2)cc1
• 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: 30.165 ± 0.006 Å
• b: 4.4 ± 0.0009 Å
• c: 24.6 ± 0.005 Å
• α: 90°
• β: 93.83 ± 0.03°
• γ: 90°
• Cell volume: 3257.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No