Information card for entry 4125171

Structure parameters

• Chemical name: (E)-3-(5-methoxy-2,2-dimethyl-2,3-dihydro-1H-inden-1-ylidene)pyrrolidin-2-one
• Formula: C16 H19 N O2
• Calculated formula: C16 H19 N O2
• SMILES: O=C1NCC/C1=C1\c2ccc(OC)cc2CC1(C)C
• 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: 21.61 ± 0.005 Å
• b: 7.777 ± 0.005 Å
• c: 16.839 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.812 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2824 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No