Information card for entry 1552649

Structure parameters

• Formula: C8 H8 N2 O3
• Calculated formula: C8 H8 N2 O3
• SMILES: [O-]C(=O)c1[nH+]ccc2[nH]ccc12.O
• 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: 7.5101 ± 0.0003 Å
• b: 7.2231 ± 0.0003 Å
• c: 14.6089 ± 0.0006 Å
• α: 90°
• β: 99.597 ± 0.003°
• γ: 90°
• Cell volume: 781.39 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No