Information card for entry 7152020

Structure parameters

• Formula: C17 H24 N2 O3
• Calculated formula: C17 H24 N2 O3
• SMILES: O=C1N(C(=O)[C@H]2[C@@H]1[C@@H](NC(=O)C)C=C([C@H]2CC=C(C)C)C)C.O=C1N(C(=O)[C@@H]2[C@H]1[C@H](NC(=O)C)C=C([C@@H]2CC=C(C)C)C)C
• Title of publication: Practical three-component synthesis of crowded arenes with donor-acceptor substitution.
• Authors of publication: Fichtler, Robert; Neudörfl, Jörg-M; Jacobi von Wangelin, Axel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7224 - 7236
• a: 7.9089 ± 0.0007 Å
• b: 9.6396 ± 0.0009 Å
• c: 10.547 ± 0.008 Å
• α: 90.566 ± 0.005°
• β: 97.78 ± 0.005°
• γ: 97.777 ± 0.004°
• Cell volume: 789 ± 0.6 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: 0.0923
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No