Information card for entry 7109064

Structure parameters

• Formula: C31 H29 Br Cl2 N2 O2
• Calculated formula: C31 H29 Br Cl2 N2 O2
• SMILES: c1(ccc2c(c1)c(cn2C)[C@@H]1[C@@H](C(=O)OCC)[C@H](c2ccccc2)c2c(C)c3c(cccc3)n12)Br.C(Cl)Cl.c1(ccc2c(c1)c(cn2C)[C@H]1[C@H](C(=O)OCC)[C@@H](c2ccccc2)c2c(C)c3c(cccc3)n12)Br.C(Cl)Cl
• Title of publication: Cu(OTf)2 catalysed [6+2] cycloaddition reaction for the synthesis of highly substituted pyrrolo[1,2-a]indoles: rapid
• Authors of publication: Dattatraya H. Dethe; Raghavender Boda; Saikat Das
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3260
• a: 11.149 ± 0.005 Å
• b: 19.6 ± 0.005 Å
• c: 25.468 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5565 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No