Information card for entry 4025837

Structure parameters

• Formula: C25 H19 N O3
• Calculated formula: C25 H19 N O3
• SMILES: O1c2c3ccccc3c3ccccc3c2O[C@]2(O[C@@H]1C(=N2)c1ccccc1)CC.O1c2c3ccccc3c3ccccc3c2O[C@@]2(O[C@H]1C(=N2)c1ccccc1)CC
• Title of publication: Photoinduced [4 + 4], [4 + 2], and [2 + 2] Cycloadditions of o-Quinones with Oxazoles: Chemo-, Regio-, and Diastereoselectivity
• Authors of publication: Lei Wang; Yu-Cheng Huang; Yang Liu; Hoong-Kun Fun; Yan Zhang; Jian-Hua Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7757 - 7768
• a: 12.7197 ± 0.0007 Å
• b: 14.9537 ± 0.0008 Å
• c: 19.9989 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3803.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No