Information card for entry 7119532

Structure parameters

• Formula: C20 H24 N2 O3
• Calculated formula: C20 H24 N2 O3
• SMILES: O(C(=O)N[C@@H]1[C@@H]2[C@@H](N(C(=C2)c2ccccc2)C(=O)C)C=C1)C(C)(C)C.O(C(=O)N[C@H]1[C@H]2[C@H](N(C(=C2)c2ccccc2)C(=O)C)C=C1)C(C)(C)C
• Title of publication: Pd-Catalyzed oxidative annulation of enamides with diazabicyclic olefins: rapid access to cyclopentene fused 2-pyrrolines.
• Authors of publication: Santhini, P. V.; Nimisha, G.; John, Jubi; Suresh, E.; Varma, R. Luxmi; Radhakrishnan, K. V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1848 - 1851
• a: 8.9736 ± 0.0014 Å
• b: 9.2504 ± 0.0014 Å
• c: 12.5314 ± 0.0019 Å
• α: 75.006 ± 0.003°
• β: 74.557 ± 0.002°
• γ: 68.346 ± 0.002°
• Cell volume: 916.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0856
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No