Information card for entry 1515956

Structure parameters

• Formula: C15 H21 N O
• Calculated formula: C15 H21 N O
• SMILES: O=C(Nc1c(C(C)(C)C)cccc1)/C(=C/C)C
• Title of publication: 6pi-Photocyclization of O-tert-butylacrylanilides. N-substitution dictates the regiochemistry of cyclization.
• Authors of publication: Ayitou, Anoklase Jean-Luc; Ugrinov, Angel; Sivaguru, J.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2009
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 751 - 754
• a: 17.588 ± 0.012 Å
• b: 17.588 ± 0.012 Å
• c: 8.963 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2773 ± 5 ų
• Cell temperature: 533 ± 2 K
• Ambient diffraction temperature: 533 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No