Information card for entry 2104402

Structure parameters

• Common name: benzocaine
• Chemical name: ethyl 4-aminobenzoate
• Formula: C9 H11 N O2
• Calculated formula: C9 H11 N O2
• SMILES: c1(ccc(cc1)N)C(=O)OCC
• Title of publication: On the polymorphism of benzocaine; a low-temperature structural phase transition for form (II)
• Authors of publication: Chan, Eric J.; Rae, A. David; Welberry, T. Richard
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: 509 - 515
• a: 8.257 ± 0.0007 Å
• b: 5.5009 ± 0.0004 Å
• c: 19.956 ± 0.002 Å
• α: 90°
• β: 91.699 ± 0.004°
• γ: 90°
• Cell volume: 906.02 ± 0.14 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes