Information card for entry 4513655

Structure parameters

• Formula: C14 H17 Cl N2 O3
• Calculated formula: C14 H17 Cl N2 O3
• SMILES: [Cl-].O=C(OCCCn1c[n+](cc1)C)c1c(O)cccc1
• Title of publication: Cytotoxic Activity of Salicylic Acid-Containing Drug Models with Ionic and Covalent Binding.
• Authors of publication: Egorova, Ksenia S.; Seitkalieva, Marina M.; Posvyatenko, Alexandra V.; Khrustalev, Victor N.; Ananikov, Valentine P.
• Journal of publication: ACS medicinal chemistry letters
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 1099 - 1104
• a: 7.2656 ± 0.0008 Å
• b: 15.5315 ± 0.0016 Å
• c: 12.533 ± 0.0013 Å
• α: 90°
• β: 93.44 ± 0.002°
• γ: 90°
• Cell volume: 1411.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No