Information card for entry 1518586

Structure parameters

• Formula: C60.5 H56 N4 O6
• Calculated formula: C60.5 H56 N4 O6
• SMILES: c12cc(c(cc1c1ccccc1n2C)c1c2c(cc(c1O)c1c(c(c3c(c1)c1ccccc1n3C)c1c(cc3c(c1)c1ccccc1n3C)O)O)c1ccccc1n2C)O.C(=O)(C)C.C(=O)(C)C.CCCCC
• Title of publication: Vanadium-catalyzed regioselective oxidative coupling of 2-hydroxycarbazoles.
• Authors of publication: Liu, Lei; Carroll, Patrick J.; Kozlowski, Marisa C.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 508 - 511
• a: 16.1723 ± 0.0013 Å
• b: 24.7158 ± 0.0017 Å
• c: 24.1251 ± 0.0018 Å
• α: 90°
• β: 90.474 ± 0.003°
• γ: 90°
• Cell volume: 9642.7 ± 1.2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No