Information card for entry 1516702

Structure parameters

• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: O=C1N2[C@]3(OO[C@@](O)(c4c2cccc4)C)C[C@@H]2C[C@H]1[C@H]3C2.O=C1N2[C@@]3(OO[C@](O)(c4c2cccc4)C)C[C@H]2C[C@@H]1[C@@H]3C2
• Title of publication: Intramolecular cycloadditions of photogenerated azaxylylenes: an experimental and theoretical study.
• Authors of publication: Mukhina, Olga A.; Cronk, W. Cole; Kumar, N. N. Bhuvan; Sekhar, M. Chandra; Samanta, Anunay; Kutateladze, Andrei G.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 45
• Pages of publication: 10487 - 10496
• a: 10.4651 ± 0.0003 Å
• b: 12.0555 ± 0.0004 Å
• c: 22.0874 ± 0.0007 Å
• α: 90°
• β: 91.79 ± 0.002°
• γ: 90°
• Cell volume: 2785.23 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No