Information card for entry 4034592

Structure parameters

• Formula: C17 H17 N O2
• Calculated formula: C17 H17 N O2
• SMILES: O=C1c2c(C(=O)C31N1CCC[C@@H]1[C@H]1[C@@]3(C1)C)cccc2.O=C1c2c(C(=O)C31N1CCC[C@H]1[C@@H]1[C@]3(C1)C)cccc2
• Title of publication: Stereo- and Regioselective 1,3-Dipolar Cycloaddition of the Stable Ninhydrin-Derived Azomethine Ylide to Cyclopropenes: Trapping of Unstable Cyclopropene Dipolarophiles.
• Authors of publication: Filatov, Alexander S.; Wang, Siqi; Khoroshilova, Olesya V.; Lozovskiy, Stanislav V.; Larina, Anna G.; Boitsov, Vitali M.; Stepakov, Alexander V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 7017 - 7036
• a: 9.7016 ± 0.0004 Å
• b: 11.6604 ± 0.0004 Å
• c: 11.727 ± 0.0005 Å
• α: 88.483 ± 0.003°
• β: 86.881 ± 0.003°
• γ: 89.643 ± 0.003°
• Cell volume: 1324.17 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No