Information card for entry 4028792

Structure parameters

• Formula: C26 H22 N2 O4
• Calculated formula: C26 H22 N2 O4
• SMILES: O1c2ccccc2C(=O)[C@@]1(O)[C@H]1c2cc(OC)ccc2n2nc3ccccc3c2C1(C)C.O1c2ccccc2C(=O)[C@]1(O)[C@@H]1c2cc(OC)ccc2n2nc3ccccc3c2C1(C)C
• 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: 12.1763 ± 0.0004 Å
• b: 12.2873 ± 0.0005 Å
• c: 14.78 ± 0.0005 Å
• α: 90°
• β: 97.307 ± 0.003°
• γ: 90°
• Cell volume: 2193.33 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0648
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No