Information card for entry 4029853

Structure parameters

• Common name: Compound 16
• Formula: C15 H11 N3 O3
• Calculated formula: C15 H11 N3 O3
• SMILES: CN1C(=O)N2[C@@H]3c4cccc5cccc([C@H](N2C1=O)O3)c45
• Title of publication: Unexpected σ Bond Rupture during the Reaction of N-Methyl-1,2,4-triazoline-3,5-dione with Acenaphthylene and Indene.
• Authors of publication: Breton, Gary W.; Hughes, Joshua S.; Pitchko, Timothy J.; Martin, Kenneth L.; Hardcastle, Kenneth
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 8212 - 8220
• a: 12.395 ± 0.0005 Å
• b: 12.8325 ± 0.0005 Å
• c: 7.9578 ± 0.0003 Å
• α: 90°
• β: 101.99 ± 0.004°
• γ: 90°
• Cell volume: 1238.14 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No