Information card for entry 4026958

Structure parameters

• Chemical name: (E)-tert-butyl 3-(5-methoxy-2,2-dimethyl-2,3-dihydro-1H-inden-1-ylidene)_ -2-oxopyrrolidine-1-carboxylate
• Formula: C21 H27 N O4
• Calculated formula: C21 H27 N O4
• SMILES: O(c1cc2c(C(=C\3CCN(C(=O)OC(C)(C)C)C3=O)\C(C2)(C)C)cc1)C
• Title of publication: Toward a Stable α-Cycloalkyl Amino Acid with a Photoswitchable Cationic Side Chain
• Authors of publication: Riccardo Rossi Paccani; Donato Donati; Stefania Fusi; Loredana Latterini; Grazia Farina; Vinicio Zanirato; Massimo Olivucci
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1738 - 1748
• a: 7.0943 ± 0.0007 Å
• b: 14.9317 ± 0.0014 Å
• c: 18.0186 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1908.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No