Information card for entry 7106791

Structure parameters

• Formula: C20 H29 N3 O2
• Calculated formula: C20 H29 N3 O2
• SMILES: o1c(=O)c(c(NCC(C)C)c2c1cc(N(C)C)cc2)/C=N/CC(C)C
• Title of publication: A molecular probe for the optical detection of biogenic amines
• Authors of publication: Boram Lee; Rosario Scopelliti; Kay Severin
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9639
• a: 5.031 ± 0.001 Å
• b: 12.153 ± 0.002 Å
• c: 15.766 ± 0.003 Å
• α: 90°
• β: 95.05 ± 0.03°
• γ: 90°
• Cell volume: 960.2 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No