Information card for entry 4107695

Structure parameters

• Formula: C40 H29 N O3
• Calculated formula: C40 H29 N O3
• SMILES: Oc1c(c2c(O)ccc3ccccc23)c2ccccc2cc1.O=n1ccc2ccccc2c1c1c2ccccc2ccc1C
• Title of publication: On the Mechanism of Asymmetric Allylation of Aldehydes with Allyltrichlorosilanes Catalyzed by QUINOX, a Chiral IsoquinolineN-Oxide
• Authors of publication: Andrei V. Malkov; Pedro Ramírez-López; Lada Biedermannová; Lubomír Rulíšek; Lenka Dufková; Martin Kotora; Fujiang Zhu; Pavel Kočovský
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5341 - 5348
• a: 8.8454 ± 0.0002 Å
• b: 11.7317 ± 0.0002 Å
• c: 28.2835 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2935.02 ± 0.12 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: 0.0399
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No