Information card for entry 1504580

Structure parameters

• Common name: 3,3'-Bipyrrole ester
• Chemical name: 5,5'-Dimethyl-2,2'-diphenyl-1H,1'H-[3,3']-bipyrrolyl-4,4'-dicarboxylic acid diethyl ester
• Formula: C28 H28 N2 O4
• Calculated formula: C28 H28 N2 O4
• SMILES: O=C(OCC)c1c(c2c([nH]c(c2C(=O)OCC)C)c2ccccc2)c([nH]c1C)c1ccccc1
• Title of publication: Lewis acid-catalyzed one-pot, three-component route to chiral 3,3'-bipyrroles
• Authors of publication: Dey, Sumit; Pal, Churala; Nandi, Debkumar; Giri, Venkatachalam Sesha; Zaidlewicz, Marek; Krzeminski, Marek; Smentek, Lidia; Hess, Jr, B Andes; Gawronski, Jacek; Kwit, Marcin; Babu, N. Jagadeesh; Nangia, Ashwini; Jaisankar, Parasuraman
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1373 - 1376
• a: 9.465 ± 0.008 Å
• b: 12.243 ± 0.01 Å
• c: 12.556 ± 0.01 Å
• α: 116.306 ± 0.013°
• β: 91.069 ± 0.015°
• γ: 104.607 ± 0.014°
• Cell volume: 1247.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1567
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No