Information card for entry 4036520

Structure parameters

• Formula: C17 H10 Cl3 N3 O4
• Calculated formula: C17 H10 Cl3 N3 O4
• SMILES: Clc1c(n2ncc(c2c2ccccc2N(=O)=O)C(=O)OC)c(Cl)cc(Cl)c1
• Title of publication: Synthesis and Rotational Isomerism of 1-Substituted Methyl (S)-[5-(2-Nitrophenyl)-1H-pyrazole-4-carbonyl]alaninates.
• Authors of publication: Šenica, Luka; Stopar, Karmen; Friedrich, Miha; Grošelj, Uroš; Plavec, Janez; Počkaj, Marta; Podlipnik, Črtomir; Štefane, Bogdan; Svete, Jurij
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 146 - 161
• a: 8.1048 ± 0.0003 Å
• b: 9.4611 ± 0.0004 Å
• c: 11.8699 ± 0.0006 Å
• α: 89.649 ± 0.004°
• β: 83.896 ± 0.004°
• γ: 77.526 ± 0.003°
• Cell volume: 883.53 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No