Information card for entry 2006910

Structure parameters

• Chemical name: 4H,9H-4,9-dihydroxy-4,9-dimethyl-1,2,5,6,6a,7,8- heptahydroimidazo[1,2,3,-i,j][1,8]naphthyridinium benzoate
• Formula: C19 H26 N2 O4
• Calculated formula: C19 H26 N2 O4
• SMILES: O[C@]1(N2CC[N+]3=C2C(CC1)CC[C@@]3(O)C)C.[O-]C(=O)c1ccccc1.O[C@@]1(N2CC[N+]3=C2C(CC1)CC[C@]3(O)C)C.[O-]C(=O)c1ccccc1
• Title of publication: 4,9-Dihydroxy-4,9-dimethyl-4<i>H</i>,9<i>H</i>-1,2,5,6,6a,7,8-heptahydroimidazo[1,2,3-<i>i</i>,<i>j</i>][1,8]naphthyridinium Benzoate
• Authors of publication: Zhang, Jian-Heng; Chen, Xue-An; Li, Yan; Huang, Zhi-Tang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 140 - 142
• a: 13.21 ± 0.003 Å
• b: 9.801 ± 0.003 Å
• c: 13.968 ± 0.003 Å
• α: 90°
• β: 91.728 ± 0.012°
• γ: 90°
• Cell volume: 1807.6 ± 0.8 ų
• Cell temperature: 293 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 significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.111
• Goodness-of-fit parameter for all reflections: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No