Information card for entry 4024579

Structure parameters

• Formula: C16 H15 F3 N2 O
• Calculated formula: C16 H15 F3 N2 O
• SMILES: c1cccc2c1C(=C[C@]12C(=NN2CCOC[C@H]12)C)C(F)(F)F.c1cccc2c1C(=C[C@@]12C(=NN2CCOC[C@@H]12)C)C(F)(F)F
• Title of publication: Acid-Mediated Electrocyclic Domino Transformations of 5,5-Disubstituted 1-Amino-1-azapenta-1,4-dien-3-ones into Dihydrospiroindenepyrazole and Dihydroindenodiazepine Derivatives
• Authors of publication: Nugzar Ghavtadze; Roland Fröhlich; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4584 - 4591
• a: 7.026 ± 0.001 Å
• b: 16.043 ± 0.005 Å
• c: 26.047 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2936 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No