Information card for entry 1516723

Structure parameters

• Common name: VBMT4Pyr
• Chemical name: VBMT4Pyr
• Formula: C20 H19 N3 O2
• Calculated formula: C20 H19 N3 O2
• SMILES: O=C1N(C(=O)C(=CN1Cc1ccc(/C=C/c2ccncc2)cc1)C)C
• 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: 13.101 ± 0.003 Å
• b: 14.414 ± 0.003 Å
• c: 8.998 ± 0.0018 Å
• α: 90°
• β: 103.68 ± 0.03°
• γ: 90°
• Cell volume: 1651 ± 0.6 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: 0.0533
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No