Information card for entry 7158373

Structure parameters

• Formula: C15 H14 Br N O4
• Calculated formula: C15 H14 Br N O4
• SMILES: Brc1ccc([C@@H]2CC(=O)N[C@@]3([C@@]2(O)C(=CC3=O)C)O)cc1.Brc1ccc([C@H]2CC(=O)N[C@]3([C@]2(O)C(=CC3=O)C)O)cc1
• 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: 6.70863 ± 0.00006 Å
• b: 31.0104 ± 0.0003 Å
• c: 6.93722 ± 0.00007 Å
• α: 90°
• β: 110.2 ± 0.001°
• γ: 90°
• Cell volume: 1354.44 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No