Information card for entry 1519311

Structure parameters

• Formula: C26 H33 Cl N4 O12
• Calculated formula: C26 H33 Cl N4 O12
• SMILES: N(/N=C/C(=N/NC(=O)OCC)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)COC(=O)C)(c1ccc(Cl)cc1)C(=O)OCC
• Title of publication: (1E,2Z)-1-(Chlorophenyl)-1,2-bis(ethoxycarbonyl)-D-glucosazone
• Authors of publication: Palacios, J. C.; Light, Mark E.; Jimenez, J. L.; Hursthouse, Michael B.; Gordillo, R.; Clemente, F. R.; Cintas, P.; Babiano, R.; Avalos, M.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2001
• Pages of publication: 118
• a: 8.4889 ± 0.0002 Å
• b: 11.535 ± 0.0002 Å
• c: 31.9275 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3126.32 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No