Information card for entry 2243810

Structure parameters

• Chemical name: 4,5-Dibromo-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydro-1<i>H</i>-4,6-epoxy-1<i>H</i>-cyclopenta[<i>c</i>]pyridin-1-one
• Formula: C15 H15 Br2 N O3
• Calculated formula: C15 H15 Br2 N O3
• SMILES: Br[C@@]12O[C@@H]3[C@H](Br)[C@H]2[C@H](C(=O)N(C1)c1ccc(OC)cc1)C3.Br[C@]12O[C@H]3[C@@H](Br)[C@@H]2[C@@H](C(=O)N(C1)c1ccc(OC)cc1)C3
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydro-1<i>H</i>-4,6-epoxy-1<i>H</i>-cyclopenta[<i>c</i>]pyridin-1-one
• Authors of publication: Mertsalov, Dmitriy F.; Surina, Nataliya S.; Sorokina, Elena A.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Grigoriev, Mikhail S.; Mlowe, Sixberth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 532 - 536
• a: 12.0238 ± 0.0012 Å
• b: 6.4316 ± 0.0007 Å
• c: 19.463 ± 0.002 Å
• α: 90°
• β: 96.618 ± 0.004°
• γ: 90°
• Cell volume: 1495.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.061
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes