Information card for entry 4028332

Structure parameters

• Formula: C14 H15 N3 O2
• Calculated formula: C14 H15 N3 O2
• SMILES: N(c1ccccc1/C=C1\N=C(N(C1=O)C)C)C(=O)C
• Title of publication: Twisting-Based Spectroscopic Measure of Solvent Polarity: The PT Scale
• Authors of publication: Wei-Jen Lo; Yi-Hui Chen; Kuangsen Sung
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5925 - 5931
• a: 7.1373 ± 0.0014 Å
• b: 8.67 ± 0.0017 Å
• c: 11.027 ± 0.002 Å
• α: 106.43 ± 0.003°
• β: 91.316 ± 0.004°
• γ: 103.592 ± 0.003°
• Cell volume: 633.2 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0995
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No