Information card for entry 4026956

Structure parameters

• Chemical name: ethyl 5-methoxy-1-oxo-2-(2,2,2-trifluoroacetamido)-2,3-dihydro -1H-indene-2-carboxylate
• Formula: C15 H14 F3 N O5
• Calculated formula: C15 H14 F3 N O5
• SMILES: O(c1cc2c(C(=O)C(NC(=O)C(F)(F)F)(C2)C(=O)OCC)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: 18.214 ± 0.008 Å
• b: 9.281 ± 0.005 Å
• c: 9.715 ± 0.005 Å
• α: 90°
• β: 104.9 ± 0.03°
• γ: 90°
• Cell volume: 1587 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0926
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No