Information card for entry 1515955

Structure parameters

• Formula: C15 H21 N O
• Calculated formula: C15 H21 N O
• SMILES: CC(=C)C(=O)N(C)c1c(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: 11.12 ± 0.016 Å
• b: 10.165 ± 0.015 Å
• c: 12.745 ± 0.018 Å
• α: 90°
• β: 108.04 ± 0.03°
• γ: 90°
• Cell volume: 1370 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No