Information card for entry 7130427

Structure parameters

• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: o1c(=O)cc(c2C=CC(=O)/C(c12)=C\NCCN(C)C)C
• 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: 7.9174 ± 0.0003 Å
• b: 8.2811 ± 0.0003 Å
• c: 11.2569 ± 0.0005 Å
• α: 73.486 ± 0.001°
• β: 72.566 ± 0.001°
• γ: 83.895 ± 0.002°
• Cell volume: 674.92 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No