Information card for entry 2224409

Structure parameters

• Chemical name: Methyl 4,5-diacetoxy-1-oxo-2-phenylperhydro-4,6- epoxycyclopenta[<i>c</i>]pyridine-7-carboxylate ethanol solvate
• Formula: C22 H27 N O9
• Calculated formula: C22 H27 N O9
• SMILES: O=C1N(C[C@@]2(OC(=O)C)O[C@@H]3[C@H](OC(=O)C)[C@H]2[C@H]1[C@@H]3C(=O)OC)c1ccccc1.OCC.O=C1N(C[C@]2(OC(=O)C)O[C@H]3[C@@H](OC(=O)C)[C@@H]2[C@@H]1[C@H]3C(=O)OC)c1ccccc1.OCC
• Title of publication: Methyl 4,5-diacetoxy-1-oxo-2-phenylperhydro-4,6-epoxycyclopenta[<i>c</i>]pyridine-7-carboxylate ethanol solvate
• Authors of publication: Gurbanov, Atash V.; Nikitina, Eugeniya V.; Airiyan, Inga K.; Zaytsev, Vladimir P.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o2981
• a: 23.2211 ± 0.0013 Å
• b: 14.9519 ± 0.0008 Å
• c: 12.9201 ± 0.0007 Å
• α: 90°
• β: 107.735 ± 0.001°
• γ: 90°
• Cell volume: 4272.7 ± 0.4 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: 0.049
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.097
• 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