Information card for entry 4033056

Structure parameters

• Formula: C27 H18 N2 O5
• Calculated formula: C27 H18 N2 O5
• SMILES: O1C(=O)c2n(c3c1cccc3)c(c(c2C(=O)OC)C1C(=O)Nc2c1cccc2)c1ccccc1
• Title of publication: Iodine-Catalyzed Regioselective Synthesis of Multisubstiuted Pyrrole Polyheterocycles Free from Rotamers and Keto-Enol Tautomers.
• Authors of publication: Sharma, Nitika; Peddinti, Rama Krishna
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9360 - 9366
• a: 8.8364 ± 0.0004 Å
• b: 9.5204 ± 0.0004 Å
• c: 13.5931 ± 0.0005 Å
• α: 81.065 ± 0.002°
• β: 87.232 ± 0.002°
• γ: 78.031 ± 0.002°
• Cell volume: 1104.95 ± 0.08 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: 0.0673
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No