Information card for entry 1504106

Structure parameters

• Formula: C27 H26 N2 O3
• Calculated formula: C27 H26 N2 O3
• SMILES: o1c2cc(N(C)C)ccc2c(O)c(c1=O)[C@@H]1c2ccccc2N([C@@H](C1)c1ccccc1)C.o1c2cc(N(C)C)ccc2c(O)c(c1=O)[C@H]1c2ccccc2N([C@H](C1)c1ccccc1)C
• Title of publication: One-pot synthesis of coumarin-based oxazabicyclic and oxazatricyclic compounds and their fluorescence redox switching properties.
• Authors of publication: Lin, Chi-Hui; Jhang, Jing-Fu; Yang, Ding-Yah
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4064 - 4067
• a: 10.824 ± 0.005 Å
• b: 14.282 ± 0.006 Å
• c: 16.681 ± 0.007 Å
• α: 90°
• β: 101.355 ± 0.009°
• γ: 90°
• Cell volume: 2528.2 ± 1.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1763
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No