Information card for entry 1504107

Structure parameters

• Formula: C25 H28 N2 O3
• Calculated formula: C25 H28 N2 O3
• SMILES: [O-]C1c2ccc(N(C)C)cc2OC(=O)C=1[C@@]1(C[C@@H]2[NH+](C[C@H]1c1c2cccc1)CC)C.[O-]C1c2ccc(N(C)C)cc2OC(=O)C=1[C@]1(C[C@H]2[NH+](C[C@@H]1c1c2cccc1)CC)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: 13.0902 ± 0.0008 Å
• b: 16.4023 ± 0.001 Å
• c: 19.4869 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4184 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.318
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No