Information card for entry 1520280

Structure parameters

• Formula: C22 H25 Cl N2 O5
• Calculated formula: C22 H25 Cl N2 O5
• SMILES: Cl(=O)(=O)(=O)[O-].O=C1N(C(/[N+](=C/C=C/c2ccccc2)[C@H]1Cc1ccccc1)(C)C)C
• Title of publication: C22H25ClN2O5
• Authors of publication: Hursthouse, Michael B.; Coles, Simon J.; Tomkinson, N.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 423
• a: 9.7683 ± 0.0002 Å
• b: 13.0654 ± 0.0002 Å
• c: 16.8119 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2145.65 ± 0.07 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: 0.049
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No