Information card for entry 4125172

Structure parameters

• Chemical name: (E)-3-(5-hydroxy-2,2-dimethyl-2,3-dihydro-1H-inden-1-ylidene)pyrrolidin-2-one
• Formula: C15 H19 N O3
• Calculated formula: C15 H19 N O3
• SMILES: Oc1cc2c(C(=C3\C(=O)NCC3)\C(C2)(C)C)cc1.O
• Title of publication: Design, Synthesis, and Dynamics of a Green Fluorescent Protein Fluorophore Mimic with an Ultrafast Switching Function.
• Authors of publication: Paolino, Marco; Gueye, Moussa; Pieri, Elisa; Manathunga, Madushanka; Fusi, Stefania; Cappelli, Andrea; Latterini, Loredana; Pannacci, Danilo; Filatov, Michael; Léonard, Jérémie; Olivucci, Massimo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 31
• Pages of publication: 9807 - 9825
• a: 7.491 ± 0.001 Å
• b: 8.603 ± 0.001 Å
• c: 11.623 ± 0.001 Å
• α: 71.9 ± 0.01°
• β: 71.38 ± 0.01°
• γ: 87.8 ± 0.01°
• Cell volume: 673.17 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No