Information card for entry 4036518

Structure parameters

• Formula: C15 H10 Br N3 O2
• Calculated formula: C15 H10 Br N3 O2
• SMILES: Brc1c(n(nc1)c1ccccc1)c1ccccc1N(=O)=O
• 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: 12.5293 ± 0.0002 Å
• b: 15.6705 ± 0.0004 Å
• c: 7.8287 ± 0.0002 Å
• α: 90°
• β: 107.814 ± 0.002°
• γ: 90°
• Cell volume: 1463.39 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No