Information card for entry 2240973

Structure parameters

• Common name: Phaeosphaeride A
• Chemical name: 3,4-Dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-3,4-dihydro-2<i>H</i>,7<i>H</i>-pyrano[2,3-c]pyrrol-5(6<i>H</i>)-one
• Formula: C15 H23 N O5
• Calculated formula: C15 H23 N O5
• SMILES: C1(=O)N(C(C2=C1[C@@H]([C@@]([C@H](CCCCC)O2)(C)O)O)=C)OC
• Title of publication: Crystal structure of natural phaeosphaeride A
• Authors of publication: Abzianidze, Victoria V.; Poluektova, Ekaterina V.; Bolshakova, Ksenia P.; Panikorovskii, Taras L.; Bogachenkov, Alexander S.; Berestetskiy, Alexander O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o625 - o626
• a: 10.14078 ± 0.00018 Å
• b: 9.10361 ± 0.00014 Å
• c: 17.5991 ± 0.0003 Å
• α: 90°
• β: 100.185 ± 0.0016°
• γ: 90°
• Cell volume: 1599.11 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes