Information card for entry 7130429

Structure parameters

• Common name: ORGANIC
• Formula: C16 H20 N2 O3
• Calculated formula: C16 H20 N2 O3
• SMILES: O=C1C=Cc2ccc(=O)oc2/C1=C/NCCN(CC)CC
• Title of publication: A unique water soluble probe for measuring the cardiac marker homocysteine and its clinical validation
• Authors of publication: Debnath, Snehasish; Nair, Ratish R.; Ghosh, Riya; Kiranmai, Gaddam; Radhakishan, Narsini; Nagesh, Narayana; Chatterjee, Pabitra B.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.661 ± 0.002 Å
• b: 24.12 ± 0.005 Å
• c: 10.644 ± 0.002 Å
• α: 90°
• β: 103.846 ± 0.013°
• γ: 90°
• Cell volume: 2906.8 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No