Information card for entry 7159223

Structure parameters

• Formula: C19 H20 N2 O4
• Calculated formula: C19 H20 N2 O4
• SMILES: O[C@@]12[C@](O)(n3c(nc4ccccc34)CC32CCOCC3)C(=O)C=C1C.O[C@]12[C@@](O)(n3c(nc4ccccc34)CC32CCOCC3)C(=O)C=C1C
• 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: 11.38512 ± 0.00006 Å
• b: 9.48447 ± 0.00004 Å
• c: 15.80604 ± 0.00008 Å
• α: 90°
• β: 110.665 ± 0.0006°
• γ: 90°
• Cell volume: 1596.95 ± 0.015 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No