Information card for entry 7159227

Structure parameters

• Formula: C21.5 H25 N2 O3.5
• Calculated formula: C21.5 H25 N2 O3.5
• SMILES: O[C@]12n3c(nc4ccccc34)CC3([C@@]1(O)C(=CC2=O)C)CCCCC3.O[C@@]12n3c(nc4ccccc34)CC3([C@]1(O)C(=CC2=O)C)CCCCC3.O=C(C)C
• 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: 22.38682 ± 0.00016 Å
• b: 12.13681 ± 0.00009 Å
• c: 13.54889 ± 0.00007 Å
• α: 90°
• β: 93.0248 ± 0.0006°
• γ: 90°
• Cell volume: 3676.17 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.2347
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No