Information card for entry 7158374

Structure parameters

• Formula: C19 H27 N3 O6
• Calculated formula: C19 H27 N3 O6
• SMILES: o1nc(nc1CCN1[C@@]2(O)C(=O)C=C([C@@]2(O)C2(CC1=O)CCCCC2)C)C.O.o1nc(nc1CCN1[C@]2(O)C(=O)C=C([C@]2(O)C2(CC1=O)CCCCC2)C)C.O
• Title of publication: Photoinduced assembly of the 3,4,4a,7a-tetrahydro-1<i>H</i>-cyclopenta[<i>b</i>]pyridine-2,7-dione core on the basis of allomaltol derivatives.
• Authors of publication: Milyutin, Constantine V.; Galimova, Renata D.; Komogortsev, Andrey N.; Lichitskii, Boris V.; Melekhina, Valeriya G.; Migulin, Vasily A.; Fakhrutdinov, Artem N.; Minyaev, Mikhail E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 45
• Pages of publication: 9975 - 9985
• a: 9.2023 ± 0.0003 Å
• b: 10.58 ± 0.0003 Å
• c: 20.2538 ± 0.0005 Å
• α: 90°
• β: 101.586 ± 0.0008°
• γ: 90°
• Cell volume: 1931.74 ± 0.1 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: 0.0596
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No