Information card for entry 1552650

Structure parameters

• Formula: C24.5 H17 Al N6 O6.5
• Calculated formula: C24.5 H17 Al N6 O6.5
• SMILES: C1(=O)c2c3cc[nH]c3cc[n]2[Al]23([n]4c(C(=O)O2)c2cc[nH]c2cc4)([n]2c(C(=O)O3)c3cc[nH]c3cc2)O1.CO
• Title of publication: Guitarrins A-E and Aluminumguitarrin A: 5-Azaindoles from the Northwestern Pacific Marine Sponge Guitarra fimbriata.
• Authors of publication: Guzii, Alla G.; Makarieva, Tatyana N.; Denisenko, Vladimir A.; Gerasimenko, Andrey V.; Udovenko, Anatoly A.; Popov, Roman S.; Dmitrenok, Pavel S.; Golotin, Vasily A.; Fedorov, Sergey N.; Grebnev, Boris B.; Stonik, Valentin A.
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 1704 - 1709
• a: 23.829 ± 0.0017 Å
• b: 15.5029 ± 0.0009 Å
• c: 15.0302 ± 0.001 Å
• α: 90°
• β: 121.447 ± 0.003°
• γ: 90°
• Cell volume: 4736.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1655
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No