Information card for entry 2224820

Structure parameters

• Chemical name: Methyl 7,8-diacetoxy-11-oxo-5-(2-oxopyrrolidin-1-yl)-7,9- epoxycyclopenta[4,5]pyrido[1,2-<i>a</i>]quinoline-10-carboxylate sesquihydrate
• Formula: C26 H31 N2 O10.5
• Calculated formula: C26 H31 N2 O10.5
• SMILES: O=C1N([C@@H]2c3ccccc3N3[C@@H](C2)[C@@]2(OC(=O)C)O[C@@H]4[C@H](OC(=O)C)[C@H]2[C@@H]([C@@H]4C(=O)OC)C3=O)CCC1.O=C1N([C@H]2c3ccccc3N3[C@H](C2)[C@]2(OC(=O)C)O[C@H]4[C@@H](OC(=O)C)[C@@H]2[C@H]([C@H]4C(=O)OC)C3=O)CCC1.O.O.O
• Title of publication: Methyl 7,8-diacetoxy-11-oxo-5-(2-oxopyrrolidin-1-yl)-7,9-epoxycyclopenta[4,5]pyrido[1,2-<i>a</i>]quinoline-10-carboxylate sesquihydrate
• Authors of publication: Gurbanov, Atash V.; Nikitina, Eugeniya V.; Zaytsev, Vladimir P.; Zubkov, Fedor I.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o206 - o207
• a: 16.8557 ± 0.0005 Å
• b: 9.9692 ± 0.0003 Å
• c: 29.6704 ± 0.0008 Å
• α: 90°
• β: 90.035 ± 0.001°
• γ: 90°
• Cell volume: 4985.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.047
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes