Information card for entry 7116384

Structure parameters

• Chemical name: organic
• Formula: C21 H20 Cl2 O3
• Calculated formula: C21 H20 Cl2 O3
• SMILES: ClC1=CC=C2[C@@](C(=O)C[C@@H]2c2ccc(Cl)cc2)(C=C1)C(=O)OC(C)(C)C
• Title of publication: An efficient route to highly enantioenrichedtetrahydroazulenes and beta-tetralones by desymmetrization reactions of delta,delta-diaryldiazoaceto-acetates
• Authors of publication: Yuxiao Liu; Yongming Deng; Peter Y. Zavalij; Renhua Liu; Michael P. Doyle
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 565
• a: 10.9383 ± 0.0008 Å
• b: 11.4949 ± 0.0008 Å
• c: 15.5104 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1950.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0253
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No