Information card for entry 7132240

Structure parameters

• Common name: salt of 4-chlorobenzoic acid and 4-(2-aminoethyl)morpholine)
• Formula: C13 H19 Cl N2 O3
• Calculated formula: C13 H19 Cl N2 O3
• Title of publication: Supramolecular intermediates in thermo-mechanochemical direct amidations
• Authors of publication: Stolar, Tomislav; Alić, Jasna; Talajić, Gregor; Cindro, Nikola; Rubčić, Mirta; Molcanov, Kresimir; Užarević, Krunoslav; Hernández, José G.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 19.8713 ± 0.0004 Å
• b: 6.4062 ± 0.0001 Å
• c: 24.5625 ± 0.0004 Å
• α: 90°
• β: 106.679 ± 0.002°
• γ: 90°
• Cell volume: 2995.24 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No