Information card for entry 7110632

Structure parameters

• Formula: C18 H15 N5 O3
• Calculated formula: C18 H15 N5 O3
• SMILES: O=c1n(N)c(nc2ccccc12)CN1C(=O)c2ccccc2NC(=O)C1
• Title of publication: Asymmetric transformation (deracemisation) of an atropisomeric bisheterocyclic amine†
• Authors of publication: Coogan, Michael P.; Smart, Emma; Hibbs, David E.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 19
• Pages of publication: 1991
• a: 4.684 ± 0.004 Å
• b: 13.47 ± 0.005 Å
• c: 13.786 ± 0.006 Å
• α: 73.144 ± 0.01°
• β: 78.9 ± 0.02°
• γ: 88.302 ± 0.01°
• Cell volume: 816.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2872
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No