Information card for entry 7159224

Structure parameters

• Formula: C21 H20 N2 O4
• Calculated formula: C21 H20 N2 O4
• Title of publication: Photochemical synthesis and ring-chain-ring tautomerism of benzo[4,5]imidazo[1,2-<i>a</i>]cyclopenta[<i>e</i>]pyridines.
• Authors of publication: Komogortsev, Andrey N.; Lichitskii, Boris V.; Milyutin, Constantine V.; Melekhina, Valeriya G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2720 - 2728
• a: 7.48251 ± 0.00007 Å
• b: 8.97191 ± 0.00013 Å
• c: 13.67021 ± 0.00019 Å
• α: 107.801 ± 0.0013°
• β: 96.7797 ± 0.0009°
• γ: 98.0759 ± 0.001°
• Cell volume: 852.4 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0389
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No