Information card for entry 4514369

Structure parameters

• Chemical name: (3aR,7aR)-3-((z)-4-Chlorobenzylidene)-7a-methyl-2,3,3a,7a-tetrahydrobenzofuran-5(4H)-one
• Formula: C16 H15 Cl O2
• Calculated formula: C16 H15 Cl O2
• SMILES: c1(ccc(cc1)/C=C1\CO[C@@]2([C@H]1CC(=O)C=C2)C)Cl
• Title of publication: Rhodium-Catalyzed Highly Regio- and Enantioselective Reductive Cyclization of Alkyne-Tethered Cyclohexadienones
• Authors of publication: Gollapelli, Krishna Kumar; Donikela, Sangeetha; Manjula, Nemali; Chegondi, Rambabu
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1440
• a: 6.78 ± 0.0006 Å
• b: 10.4553 ± 0.0009 Å
• c: 18.9129 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1340.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No