Information card for entry 4028791

Structure parameters

• Formula: C26 H18 N2 O6
• Calculated formula: C26 H18 N2 O6
• SMILES: o1c2ccccc2c2O[C@@]34N=C(C([C@@H](c2c1=O)C3=CC(=O)C=C4)(C)C)c1ccccc1N(=O)=O.o1c2ccccc2c2O[C@]34N=C(C([C@H](c2c1=O)C3=CC(=O)C=C4)(C)C)c1ccccc1N(=O)=O
• Title of publication: Photochromism of o-Nitrophenyl-Substituted Oxazabicycles
• Authors of publication: Wen-Chung Lin; Ding-Yah Yang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11798 - 11806
• a: 22.861 ± 0.002 Å
• b: 10.2821 ± 0.0011 Å
• c: 18.164 ± 0.003 Å
• α: 90°
• β: 94.522 ± 0.011°
• γ: 90°
• Cell volume: 4256.3 ± 0.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1716
• Residual factor for significantly intense reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.3173
• Weighted residual factors for all reflections included in the refinement: 0.3482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No