Information card for entry 4025838

Structure parameters

• Formula: C89 H60 N2 O11
• Calculated formula: C89 H60 N2 O11
• SMILES: O1[C@]2(O[C@@]34Oc5c6ccccc6c6ccccc6c5O[C@]3(O[C@@H]1N=C2c1ccccc1)c1ccccc1c1ccccc41)c1ccccc1.O1[C@@]2(O[C@]34Oc5c6ccccc6c6ccccc6c5O[C@@]3(O[C@H]1N=C2c1ccccc1)c1ccccc1c1ccccc41)c1ccccc1.O=C(C)C
• 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: 9.7928 ± 0.0004 Å
• b: 18.956 ± 0.0009 Å
• c: 19.1443 ± 0.0009 Å
• α: 105.263 ± 0.001°
• β: 95.153 ± 0.001°
• γ: 103.847 ± 0.001°
• Cell volume: 3284.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No