Information card for entry 7115338

Structure parameters

• Formula: C20 H21 I N2 O4 S
• Calculated formula: C20 H21 I N2 O4 S
• SMILES: C1(=C(CCN1S(=O)(=O)c1ccc(cc1)C)I)c1ccccc1NC(=O)OCC
• Title of publication: An expedient approach to pyrrolo[3,2-c]quinolines via regioselective formation of the pyrrole nucleus over indoles
• Authors of publication: Manjusha V. Karkhelikar; Rajeev R. Jha; B. Sridhar; Pravin R. Likhar; Akhilesh K. Verma
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8526
• a: 8.0734 ± 0.0005 Å
• b: 17.0233 ± 0.001 Å
• c: 15.3571 ± 0.0009 Å
• α: 90°
• β: 96.854 ± 0.001°
• γ: 90°
• Cell volume: 2095.5 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No