Information card for entry 7153901

Structure parameters

• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: O=N(=O)[C@@H]1[C@@H](NC(=O)C)C=C(C[C@H]1c1ccccc1)C.O=N(=O)[C@H]1[C@H](NC(=O)C)C=C(C[C@@H]1c1ccccc1)C
• Title of publication: Modular synthesis of cyclic cis- and trans-1,2-diamine derivatives.
• Authors of publication: Weber, Anna K.; Schachtner, Josef; Fichtler, Robert; Leermann, Timo M.; Neudörfl, Jörg M; Jacobi von Wangelin, Axel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 5267 - 5277
• a: 19.0719 ± 0.0012 Å
• b: 5.2738 ± 0.0003 Å
• c: 27.2994 ± 0.0014 Å
• α: 90°
• β: 90.632 ± 0.004°
• γ: 90°
• Cell volume: 2745.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No