Information card for entry 7249759

Structure parameters

• Common name: Indolizine
• Chemical name: diethyl 7-methoxy-3-(4-nitrobenzoyl)indolizine-1,2-dicarboxylate
• Formula: C22 H20 N2 O8
• Calculated formula: C22 H20 N2 O8
• Title of publication: Structural analysis, in vitro anti-tubercular activities, and in silico ADMET evaluation of ethyl 7-methoxy-3-(4-substituted benzoyl)indolizine-1-carboxylates
• Authors of publication: Nagdeve, Rahul D.; Thakur, Jyoti Swarup; Chandrashekharappa, Sandeep; Mondal, Pradip Kumar; Deb, Pran Kishore; Polentarutti, Maurizio; Bairagi, Keshab M.; Rakshit, Gourav; Alwassil, Osama I.; Pillay, Melendhran; Venugopala, Katharigatta N.; Nayak, Susanta K.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 1707 - 1721
• a: 11.833 ± 0.002 Å
• b: 17.576 ± 0.004 Å
• c: 19.87 ± 0.004 Å
• α: 90°
• β: 100.91 ± 0.03°
• γ: 90°
• Cell volume: 4057.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No