Information card for entry 7153899

Structure parameters

• Formula: C30 H30 Cl2 N2 O3
• Calculated formula: C30 H30 Cl2 N2 O3
• SMILES: Clc1c(c(Cl)ccc1)[C@@H]1[C@@H](N(=O)=O)[C@@H](N2[C@H](C(O)(c3ccccc3)c3ccccc3)CCC2)C=C(C1)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: 8.9169 ± 0.0013 Å
• b: 17.351 ± 0.003 Å
• c: 17.602 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2723.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No