Information card for entry 4026955

Structure parameters

• Chemical name: 2,2,2-trifluoro-N-(8-methoxy-3-methyl-5-oxo-1,2,3,5,5a,6_ -hexahydroindeno[1,2-e]indol-5a-yl)acetamide
• Formula: C19 H17 F3 N2 O3
• Calculated formula: C19 H17 F3 N2 O3
• SMILES: N(C12C(=C3C(=CC2=O)N(CC3)C)c2c(cc(OC)cc2)C1)C(=O)C(F)(F)F
• 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: 9.6439 ± 0.0004 Å
• b: 19.2458 ± 0.0009 Å
• c: 9.3848 ± 0.0006 Å
• α: 90°
• β: 101.658 ± 0.005°
• γ: 90°
• Cell volume: 1705.93 ± 0.16 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: 0.1064
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No