Information card for entry 1503362

Structure parameters

• Formula: C20 H12 Cl0 O2
• Calculated formula: C20 H12 O2
• SMILES: C12(C=Cc3ccccc13)C(=O)Oc1c2c2ccccc2cc1
• Title of publication: Synthesis of spiro compounds through tandem oxidative coupling and a framework rearrangement reaction.
• Authors of publication: Sue, Daisuke; Kawabata, Takeo; Sasamori, Takahiro; Tokitoh, Nobuhiro; Tsubaki, Kazunori
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 256 - 258
• a: 12.4588 ± 0.0002 Å
• b: 9.2224 ± 0.0002 Å
• c: 24.7552 ± 0.0005 Å
• α: 90°
• β: 101.716 ± 0.001°
• γ: 90°
• Cell volume: 2785.12 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No