Information card for entry 7202516

Structure parameters

• Formula: C21 H26 N2 O3
• Calculated formula: C21 H26 N2 O3
• SMILES: O=C1N([C@@H]2[C@H]3C=C[C@@H]([C@H]12)C3)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1.O=C1N([C@H]2[C@@H]3C=C[C@H]([C@@H]12)C3)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1
• Title of publication: Synthesis of bi- and tricyclic ?-lactam libraries in aqueous medium
• Authors of publication: Iván Kanizsai; Szilvia Gyónfalvi; Zsolt Szakonyi; Reijo Sillanpää; Ferenc Fülöp
• Journal of publication: Green Chemistry
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 357
• a: 9.4031 ± 0.0005 Å
• b: 9.3855 ± 0.0005 Å
• c: 11.006 ± 0.0006 Å
• α: 78.01 ± 0.003°
• β: 84.307 ± 0.003°
• γ: 82.744 ± 0.003°
• Cell volume: 939.84 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1134
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No