Information card for entry 7153900

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: 19.3984 ± 0.001 Å
• b: 9.6352 ± 0.0005 Å
• c: 16.2688 ± 0.0009 Å
• α: 90°
• β: 108.737 ± 0.002°
• γ: 90°
• Cell volume: 2879.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1482
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No