Information card for entry 4028788

Structure parameters

• Formula: C27 H22 N2 O6
• Calculated formula: C27 H22 N2 O6
• SMILES: o1c2ccccc2c2O[C@@]3(Nc4c([C@H](c2c1=O)C3(C)C)cc(OC)cc4)c1ccccc1N(=O)=O.o1c2ccccc2c2O[C@]3(Nc4c([C@@H](c2c1=O)C3(C)C)cc(OC)cc4)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: 10.1296 ± 0.0007 Å
• b: 18.4212 ± 0.0014 Å
• c: 11.9851 ± 0.0009 Å
• α: 90°
• β: 91.991 ± 0.001°
• γ: 90°
• Cell volume: 2235.1 ± 0.3 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: 0.0494
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No