Information card for entry 1513339

Structure parameters

• Common name: 12263b
• Formula: C33 H28 N2 O4
• Calculated formula: C33 H28 N2 O4
• SMILES: O[C@]1(C(=O)N(C)c2ccccc12)Cc1cc(C)cc2O[C@@H](c3c(c12)cc1c(c3)C(=O)N(C1)c1ccccc1)C.O[C@@]1(C(=O)N(C)c2ccccc12)Cc1cc(C)cc2O[C@H](c3c(c12)cc1c(c3)C(=O)N(C1)c1ccccc1)C
• Title of publication: The aromatic ene reaction
• Authors of publication: Niu, Dawen; Hoye, Thomas R.
• Journal of publication: Nature Chemistry
• Year of publication: 2013
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 34
• a: 8.441 ± 0.002 Å
• b: 10.983 ± 0.003 Å
• c: 13.892 ± 0.004 Å
• α: 90.769 ± 0.004°
• β: 90.334 ± 0.004°
• γ: 94.472 ± 0.004°
• Cell volume: 1283.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1348
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No