Information card for entry 7159044

Structure parameters

• Formula: C36 H32 O3 Ru
• Calculated formula: C36 H32 O3 Ru
• SMILES: [Ru]12345678([C]9([C]%101c1ccccc1OC[C]2=%10C(=O)O[C]3=9c1ccccc1)C(=C)c1ccccc1)[cH]1[cH]7[c]5([cH]8[cH]4[c]61C(C)C)C
• Title of publication: Ru(II)-catalysed oxidative (4 + 2) annulation of chromene and coumarin carboxylic acids with alkynes/propargylic alcohols: isolation of Ru(0) complexes.
• Authors of publication: Shankar, Mallepalli; Kumara Swamy, K. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 21
• Journal issue: 1
• Pages of publication: 195 - 208
• a: 18.2137 ± 0.0011 Å
• b: 9.1058 ± 0.0006 Å
• c: 17.3141 ± 0.001 Å
• α: 90°
• β: 104.407 ± 0.002°
• γ: 90°
• Cell volume: 2781.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0231
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0828
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No