Information card for entry 4035346

Structure parameters

• Formula: C50 H34 Cl2 O2
• Calculated formula: C50 H34 Cl2 O2
• SMILES: Clc1ccc(cc1)/C=C/C1=C(C(=O)[C@@H]2[C@]1([C@@H]1C(=C([C@]2(C1=O)c1ccccc1)/C=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1)c1ccccc1.Clc1ccc(cc1)/C=C/C1=C(C(=O)[C@H]2[C@@]1([C@H]1C(=C([C@@]2(C1=O)c1ccccc1)/C=C/c1ccc(Cl)cc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Cyclopentadienone Formation from β,γ-Unsaturated Cyclopentenones and Its Application in Diels-Alder Reactions.
• Authors of publication: Kong, Xiangwen; Yang, Shuang; Yu, Fang; Vasamsetty, Laxmaiah; Liu, Jian; Liu, Shuhua; Liu, Xiaozhi; Fang, Xinqiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 8953 - 8961
• a: 11.5436 ± 0.0006 Å
• b: 14.5336 ± 0.0007 Å
• c: 14.7482 ± 0.0008 Å
• α: 99.894 ± 0.002°
• β: 103.021 ± 0.002°
• γ: 107.072 ± 0.002°
• Cell volume: 2228 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1058
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2189
• Weighted residual factors for all reflections included in the refinement: 0.2222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No