Information card for entry 7117622

Structure parameters

• Formula: C29 H37 N3 O3
• Calculated formula: C29 H37 N3 O3
• SMILES: O=C(N[C@H](C(=O)OC)CC(C)C)[C@H]1N([C@@H](c2c3cccc(CC)c3[nH]c2)CC1)Cc1ccccc1
• Title of publication: Site-specific indolation of proline-based peptides via copper(ii)-catalyzed oxidative coupling of tertiary amine N-oxides.
• Authors of publication: Wu, Xiaowei; Zhang, Dengyou; Zhou, Shengbin; Gao, Feng; Liu, Hong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 63
• Pages of publication: 12571 - 12573
• a: 13.8032 ± 0.0006 Å
• b: 14.0849 ± 0.0006 Å
• c: 14.8146 ± 0.0006 Å
• α: 89.715 ± 0.003°
• β: 77.329 ± 0.003°
• γ: 77.339 ± 0.003°
• Cell volume: 2738.9 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No