Information card for entry 1516000

Structure parameters

• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: O1C(=O)N(/C=C(C(C)c2ccccc2)/c2ccccc2)[C@H](C1)C
• Title of publication: Vibrational deactivation of singlet oxygen: does it play a role in stereoselectivity during photooxygenation?
• Authors of publication: Solomon, Marissa; Sivaguru, J.; Jockusch, Steffen; Adam, Waldemar; Turro, Nicholas J.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2008
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 531 - 533
• a: 12.219 ± 0.002 Å
• b: 6.766 ± 0.001 Å
• c: 20.899 ± 0.004 Å
• α: 90°
• β: 105.443 ± 0.002°
• γ: 90°
• Cell volume: 1665.4 ± 0.5 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No