Information card for entry 1513824

Structure parameters

• Formula: C42 H25 Cl O9
• Calculated formula: C42 H25 Cl O9
• SMILES: O=C(OCC)C.c1(ccc(cc1)C(=O)C1C2=C(C(=O)c3ccccc3C2=O)C2=C(C3=C1C(=O)c1ccccc1C3=O)C(=O)c1c(C2=O)cccc1)Cl
• Title of publication: An Efficient Synthesis of Novel Fused Cycloheptatrienes through Mn(II)-Mediated Formal Intermolecular [2 + 2 + 2 + 1] Cycloaddition.
• Authors of publication: Shu, Wen-Ming; Ma, Jun-Rui; Yang, Yan; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1286 - 1289
• a: 10.9599 ± 0.0015 Å
• b: 12.1631 ± 0.0017 Å
• c: 14.371 ± 0.002 Å
• α: 102.481 ± 0.002°
• β: 108.708 ± 0.002°
• γ: 101.479 ± 0.002°
• Cell volume: 1695.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No