Information card for entry 4105404

Structure parameters

• Formula: C26 H25 N O2
• Calculated formula: C26 H25 N O2
• SMILES: O1[C@@](O[C@@H](C)CC)(c2ccc(cc2)C#N)C(C1)(c1ccccc1)c1ccccc1
• Title of publication: Wavelength Control of Diastereodifferentiating Paternó-Büchi Reaction of Chiral Cyanobenzoates with Diphenylethene through Direct versus Charge-Transfer Excitation
• Authors of publication: Kazuyuki Matsumura; Tadashi Mori; Yoshihisa Inoue
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17076 - 17077
• a: 9.5836 ± 0.0008 Å
• b: 12.2635 ± 0.0008 Å
• c: 18.164 ± 0.002 Å
• α: 90 ± 0.004°
• β: 90 ± 0.004°
• γ: 90 ± 0.003°
• Cell volume: 2134.8 ± 0.3 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.386
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No