Information card for entry 4507975

Structure parameters

• Chemical name: 2-((2-nitrophenyl)amino)ethyl 4-methylbenzenesulfonate
• Formula: C15 H16 N2 O5 S
• Calculated formula: C15 H16 N2 O5 S
• SMILES: S(=O)(=O)(OCCNc1c(N(=O)=O)cccc1)c1ccc(cc1)C
• Title of publication: Crystal Structures and Density Functional Theory Calculations ofo- andp-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and Aromatic Interactions on Dimerization Energy
• Authors of publication: Helttunen, Kaisa; Lehtovaara, Lauri; Häkkinen, Hannu; Nissinen, Maija
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3603
• a: 7.9887 ± 0.0004 Å
• b: 27.0768 ± 0.0019 Å
• c: 7.0718 ± 0.0005 Å
• α: 90°
• β: 94.729 ± 0.005°
• γ: 90°
• Cell volume: 1524.48 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No