Information card for entry 1508769

Structure parameters

• Formula: C29 H23 N O
• Calculated formula: C29 H23 N O
• SMILES: [nH]1c2c(c3ccccc13)[C@H](c1cccc3c1cccc3)[C@@H]([C@@H](c1ccccc1)C2)C=O
• Title of publication: Asymmetric Diels-Alder Reaction of 2-Methyl-3-indolylmethanols via in Situ Generation of o-Quinodimethanes.
• Authors of publication: Xiao, You-Cai; Zhou, Qing-Qing; Dong, Lin; Liu, Tian-Yu; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5940 - 5943
• a: 10.7551 ± 0.0008 Å
• b: 10.8927 ± 0.0006 Å
• c: 17.419 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2040.67 ± 0.19 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 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: 0.0266
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No