Information card for entry 4036522

Structure parameters

• Formula: C20 H18 Cl N3 O3
• Calculated formula: C20 H18 Cl N3 O3
• SMILES: Clc1c(n2ncc(c2c2ccccc2)C(=O)N[C@@H](C)C(=O)OC)cccc1
• 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: 9.8681 ± 0.0003 Å
• b: 19.3196 ± 0.0006 Å
• c: 11.1852 ± 0.0004 Å
• α: 90°
• β: 111.754 ± 0.002°
• γ: 90°
• Cell volume: 1980.57 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1983
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71072 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No