Information card for entry 4507108

Structure parameters

• Chemical name: EH-6-65-12 3,5-Me2-4-Cl-pyrazole, 3-MeO-4-HO-PhCOOH
• Formula: C13 H15 Cl N2 O4
• Calculated formula: C13 H15 Cl N2 O4
• SMILES: Clc1c(n[nH]c1C)C.c1(C(=O)O)cc(OC)c(O)cc1
• Title of publication: Modulating Supramolecular Reactivity Using Covalent “Switches” on a Pyrazole Platform
• Authors of publication: Aakeröy, Christer B.; Hurley, Evan P.; Desper, John
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5806
• a: 12.8138 ± 0.0007 Å
• b: 7.2047 ± 0.0004 Å
• c: 15.2522 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1408.08 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No