Information card for entry 7002941

Structure parameters

• Formula: C20 H25 I O2
• Calculated formula: C20 H25 I O2
• SMILES: C1(=O)[C@H](C(=C([C@]1(CC)C(=O)c1ccc(cc1)I)CC)CC)CC.C1(=O)[C@@H](C(=C([C@@]1(CC)C(=O)c1ccc(cc1)I)CC)CC)CC
• Title of publication: Hydride-induced cleavage of C‒O bond in pyran ring of 2-pyranylidene carbene complexes: mechanism and synthetic application
• Authors of publication: Wang, Qifeng; Liu, Lantao; Lin, Chen; Sun, Hui; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 47
• Pages of publication: 10433 - 10435
• a: 7.5377 ± 0.0015 Å
• b: 11.101 ± 0.002 Å
• c: 11.695 ± 0.002 Å
• α: 87.68 ± 0.03°
• β: 75.05 ± 0.03°
• γ: 74.76 ± 0.03°
• Cell volume: 911.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No