Information card for entry 2022752

Structure parameters

• Chemical name: (5a<i>S</i>,8a<i>R</i>)-3,5a-Dimethyl-8-methylidene-2-oxododecahydrooxireno[2',3':6,7]naphtho[1,2-<i>b</i>]furan-6-yl (<i>Z</i>)-2-methylbut-2-enoate
• Formula: C20 H26 O5
• Calculated formula: C20 H26 O5
• SMILES: O1C(=O)[C@@H]([C@@H]2CC[C@@]3([C@H](OC(=O)/C(=C\C)C)[C@H]4[C@@H](C(=C)[C@H]3[C@H]12)O4)C)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of (5a<i>S</i>,8a<i>R</i>)-3,5a-dimethyl-8-methyl-idene-2-oxododeca-hydro-oxireno[2',3':6,7]naphtho-[1,2-<i>b</i>]furan-6-yl (<i>Z</i>)-2-methyl-but-2-enoate extracted from <i>Ferula persica</i>.
• Authors of publication: Karimli, Elvin G.; Khrustalev, Victor N.; Kurasova, Margarita N.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 5
• Pages of publication: 474 - 477
• a: 7.11296 ± 0.00005 Å
• b: 15.4597 ± 0.001 Å
• c: 16.0358 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1763.36 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes