Information card for entry 7159228

Structure parameters

• Formula: C28 H34 N4 O3
• Calculated formula: C28 H34 N4 O3
• SMILES: O[C@@]12C(=O)/C(=N/Nc3ccccc3)C[C@@]1(n1c(nc3c1cccc3)CC12CCCCC1)C.OCC.O[C@]12C(=O)/C(=N/Nc3ccccc3)C[C@]1(n1c(nc3c1cccc3)CC12CCCCC1)C.OCC
• 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: 8.48626 ± 0.00008 Å
• b: 24.4487 ± 0.0002 Å
• c: 12.18602 ± 0.00009 Å
• α: 90°
• β: 102.129 ± 0.0008°
• γ: 90°
• Cell volume: 2471.89 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No