Information card for entry 1555555

Structure parameters

• Formula: C33 H26 Cl N O5 S
• Calculated formula: C33 H26 Cl N O5 S
• SMILES: C1C2(C(=C(c3ccccc3)OC(=C2)c2ccc(cc2)Cl)c2ccccc2N1S(=O)(=O)c1ccc(cc1)C)C(=O)OC
• Title of publication: Iron-Catalyzed Radical [2 + 2 + 2] Annulation of Benzene-Linked 1,7-Enynes with Aldehydes: Fused Pyran Compounds.
• Authors of publication: Lv, Leiyang; Li, Zhiping
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2264 - 2267
• a: 10.2049 ± 0.0013 Å
• b: 23.693 ± 0.002 Å
• c: 12.5597 ± 0.0016 Å
• α: 90°
• β: 107.704 ± 0.013°
• γ: 90°
• Cell volume: 2892.9 ± 0.6 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No