Information card for entry 4037329

Structure parameters

• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: n12C(=O)C(=C(c1cc1c(cc(cc1c2=O)OC)OC)C)CC
• Title of publication: The Synthesis and Characterization of Highly Fluorescent Polycyclic Azaborine Chromophores.
• Authors of publication: Saint-Louis, Carl Jacky; Magill, Lacey L.; Wilson, Julie A.; Schroeder, Andrew R.; Harrell, Sarah E.; Jackson, Nicolle S.; Trindell, Jamie A.; Kim, Saraphina; Fisch, Alexander R.; Munro, Lyndsay; Catalano, Vincent J.; Webster, Charles Edwin; Vaughan, Pamela P.; Molek, Karen S.; Schrock, Alan K.; Huggins, Michael T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10955 - 10963
• a: 16.6112 ± 0.0011 Å
• b: 24.0764 ± 0.0016 Å
• c: 7.073 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2828.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No