Information card for entry 2239484

Structure parameters

• Chemical name: Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-\ carboxylate
• Formula: C21 H16 Cl N O4
• Calculated formula: C21 H16 Cl N O4
• SMILES: CCOC(=O)c1c(C)onc1C1(Cl)c2ccccc2C(=O)c2c1cccc2
• Title of publication: Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate
• Authors of publication: Duncan, Nathan S.; Beall, Howard D.; Kearns, Alison K.; Li, Chun; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o315 - o316
• a: 10.0121 ± 0.0003 Å
• b: 12.6146 ± 0.0004 Å
• c: 14.9503 ± 0.0004 Å
• α: 77.9547 ± 0.0014°
• β: 73.4361 ± 0.0013°
• γ: 89.1187 ± 0.0013°
• Cell volume: 1768.04 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes