Information card for entry 7159043

Structure parameters

• Formula: C21 H25 Br O4
• Calculated formula: C21 H25 Br O4
• SMILES: Brc1cc2c(OCc3c2c(CCCC)c(oc3=O)CCCC)c(OC)c1
• 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: 5.1663 ± 0.0002 Å
• b: 14.7442 ± 0.0005 Å
• c: 12.9318 ± 0.0005 Å
• α: 90°
• β: 98.432 ± 0.004°
• γ: 90°
• Cell volume: 974.41 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No