Information card for entry 4026957

Structure parameters

• Chemical name: 2,2,2-trifluoro-N-(8-methoxy-5-oxo-1,2,3,5,5a,6_ -hexahydroindeno[1,2-e]indol-5a-yl)acetamide
• Formula: C18 H17 F3 N2 O4
• Calculated formula: C18 H17 F3 N2 O4
• SMILES: O=C(NC12Cc3cc(OC)ccc3C1=C1C(=CC2=O)NCC1)C(F)(F)F.O
• 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: 9.3989 ± 0.0008 Å
• b: 9.6211 ± 0.0006 Å
• c: 10.509 ± 0.001 Å
• α: 105.856 ± 0.007°
• β: 101.153 ± 0.008°
• γ: 102.494 ± 0.006°
• Cell volume: 859.63 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No