Information card for entry 4034904

Structure parameters

• Formula: C37 H32 Cl2 N O3 P
• Calculated formula: C37 H32 Cl2 N O3 P
• SMILES: Clc1ccc(P(=O)(c2c3c([nH]c2C(c2ccccc2)c2ccccc2)cccc3)c2ccc(Cl)cc2)cc1.C1COCCO1
• Title of publication: Lewis Acid-Controlled Regioselective Phosphorylation of 2-Indolylmethanols with Diarylphosphine Oxides: Synthesis of Highly Substituted Indoles.
• Authors of publication: Hu, Chen; Hong, Gang; He, Yuchen; Zhou, Chen; Kozlowski, Marisa C.; Wang, Limin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4739 - 4753
• a: 13.4763 ± 0.0008 Å
• b: 18.3817 ± 0.001 Å
• c: 25.4001 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6292 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.01 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No