Information card for entry 4032418

Structure parameters

• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: N1=C2[C@@](OO)(c3c1cc(OC)cc3)C[C@H](CC2)C.N1=C2[C@](OO)(c3c1cc(OC)cc3)C[C@@H](CC2)C
• Title of publication: A Palladium-Catalyzed Ullmann Cross-Coupling/Reductive Cyclization Route to the Carbazole Natural Products 3-Methyl-9H-carbazole, Glycoborine, Glycozoline, Clauszoline K, Mukonine, and Karapinchamine A.
• Authors of publication: Yan, Qiao; Gin, Emma; Wasinska-Kalwa, Malgorzata; Banwell, Martin G.; Carr, Paul D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 8
• Pages of publication: 4148 - 4159
• a: 14.6135 ± 0.0002 Å
• b: 5.8504 ± 0.0001 Å
• c: 14.6942 ± 0.0002 Å
• α: 90°
• β: 96.2796 ± 0.0015°
• γ: 90°
• Cell volume: 1248.74 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No