Information card for entry 4032239

Structure parameters

• Formula: C16 H18 Cl N3 O5
• Calculated formula: C16 H18 Cl N3 O5
• SMILES: Clc1c(N2N=C(N(C2(CC(=O)OC)C(=O)OC)C)C(=O)C)cccc1
• Title of publication: Synthesis and Fluorescent Behaviour of 2-Aryl-4,5-dihydro-1H-1,2,4-triazoles.
• Authors of publication: Eliseeva, Alexandra I.; Nesterenko, Olga O.; Slepukhin, Pavel A.; Benassi, Enrico; Belskaya, Nataliya P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 86 - 100
• a: 10.4037 ± 0.0006 Å
• b: 8.6319 ± 0.0004 Å
• c: 19.9954 ± 0.0014 Å
• α: 90°
• β: 92.563 ± 0.006°
• γ: 90°
• Cell volume: 1793.86 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1459
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No