Information card for entry 7108196

Structure parameters

• Formula: C30 H24 Cl3 N O3
• Calculated formula: C30 H24 Cl3 N O3
• SMILES: [nH]1cc(C2=C(C(=O)c3ccccc23)c2ccccc2)c(c1C(=O)OCC)c1ccc(cc1)C.C(Cl)(Cl)Cl
• Title of publication: Generation of 3-(1H-pyrrol-3-yl)-1H-inden-1-ones via a tandem reaction of 1-(2-alkynylphenyl)-2-enone, 2-isocyanoacetate, and water
• Authors of publication: Danqing Zheng; Shaoyu Li; Jie Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8568
• a: 11.125 ± 0.005 Å
• b: 11.134 ± 0.005 Å
• c: 11.495 ± 0.005 Å
• α: 91.983 ± 0.006°
• β: 103.98 ± 0.006°
• γ: 93.387 ± 0.007°
• Cell volume: 1377.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1574
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.3084
• Weighted residual factors for all reflections included in the refinement: 0.3429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No