Information card for entry 4125841

Structure parameters

• Common name: HV-05-033
• Chemical name: sarpong136
• Formula: C33.5 H29 N3 O
• Calculated formula: C33.5 H29 N3 O
• SMILES: c1(c2c(c3c(cccc3)[nH]2)ccn1)C(=O)NC(c1ccccc1)Cc1c(cccc1C#C)C#C.CCCCCCC
• Title of publication: β-Carboline Amides as Intrinsic Directing Groups for C(sp(2))-H Functionalization.
• Authors of publication: Viart, Hélène M-F; Bachmann, Andreas; Kayitare, William; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 3
• Pages of publication: 1325 - 1329
• a: 18.7157 ± 0.0012 Å
• b: 14.5858 ± 0.0009 Å
• c: 19.373 ± 0.0011 Å
• α: 90°
• β: 98.405 ± 0.004°
• γ: 90°
• Cell volume: 5231.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No