Information card for entry 4513483

Structure parameters

• Formula: C17 H20 Br N2 Na O3
• Calculated formula: C17 H20 Br N2 Na O3
• SMILES: Br[Na]1234[o]5c6C=[N]4CC[O]2CC[N]3=Cc2[o]1c(C(c5cc6)(C)C)cc2
• Title of publication: Chiral Crystals from Dynamic Combinatorial Libraries of Achiral Macrocyclic Imines
• Authors of publication: Ziach, Krzysztof; Jurczak, Janusz
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 4372
• a: 8.9345 ± 0.0005 Å
• b: 11.4411 ± 0.0006 Å
• c: 8.9682 ± 0.0005 Å
• α: 90°
• β: 102.958 ± 0.0012°
• γ: 90°
• Cell volume: 893.39 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0151
• Weighted residual factors for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No