Information card for entry 2212445

Structure parameters

• Chemical name: 6-Chloro-3-pyridylmethyl 4-aminobenzoate benzene solvate
• Formula: C19 H17 Cl N2 O2
• Calculated formula: C19 H17 Cl N2 O2
• SMILES: c1ccccc1.c1(ccc(cn1)COC(=O)c1ccc(cc1)N)Cl
• Title of publication: 6-Chloro-3-pyridylmethyl 4-aminobenzoate benzene solvate
• Authors of publication: Guang-Ju Ping; Jian-Fang Ma; Shun-Li Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1450 - o1451
• a: 20.688 ± 0.005 Å
• b: 6.289 ± 0.005 Å
• c: 26.845 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.799 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3492 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes