Information card for entry 7213122

Structure parameters

• Chemical name: (±)-4a-Hydroxy-4,10a-bis(methoxycarbonyl)-2,11-dimethyl-12syn-(2-pyridyl)- 2,3,4,4at,10,10at-hexahydro-10c,4r-(iminomethano)-1H-pyrido[3,4-b]indolizinium perchlorate monohydroperchlorate
• Formula: C23 H28 Cl2 N4 O14
• Calculated formula: C23 H28 Cl2 N4 O14
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].n1c([C@@H]2N([C@H]3c4[n+]([C@@]5(O)[C@@]2(C[NH+](C[C@@]35C(=O)OC)C)C(=O)OC)cccc4)C)cccc1.O
• Title of publication: Synthesis, X-ray analysis and spectroscopic characterization of the hemiaminal cyclization product from 2,4-dipyridine substituted 3,7-diazabicyclo[3.3.1]nonanone 1,5-diesters
• Authors of publication: Kuhl, Ulrich; Cambareri, Antonella; Sauber, Christian; Sörgel, Fritz; Hartmann, Rudolf; Euler, Harald; Kirfel, Armin; Holzgrabe, Ulrike
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 2083
• a: 15.127 ± 0.009 Å
• b: 17.123 ± 0.005 Å
• c: 11.304 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2928 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2647
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections: 0.1568
• Weighted residual factors for significantly intense reflections: 0.1182
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No