Information card for entry 7157714

Structure parameters

• Formula: C37 H38 N2 O3 S
• Calculated formula: C37 H38 N2 O3 S
• SMILES: c1(ccccc1)S(=O)(=O)n1cc(c2c1cccc2)C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)c1c[nH]c2c1cccc2
• Title of publication: Catalyst-free 1,6-conjugate addition of indoles and 4-hydroxycoumarins to <i>para</i>-quinone methides: synthesis of unsymmetrical triarylmethanes.
• Authors of publication: Kumaran, Subramani; Prabhakaran, Mohan; Mariyammal, Narayanan; Parthasarathy, Kanniyappan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7837 - 7841
• a: 12.3228 ± 0.0014 Å
• b: 13.5824 ± 0.0012 Å
• c: 19.942 ± 0.002 Å
• α: 90°
• β: 104.136 ± 0.003°
• γ: 90°
• Cell volume: 3236.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1282
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No