Information card for entry 2104401

Structure parameters

• Common name: Benzocaine
• Chemical name: ethyl 4-aminobenzoate
• Formula: C9 H11 N O2
• Calculated formula: C9 H11 N O2
• SMILES: CCOC(=O)c1ccc(cc1)N
• 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: 8.1883 ± 0.0004 Å
• b: 10.6394 ± 0.0005 Å
• c: 20.4761 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 99.37 ± 0.002°
• Cell volume: 1760.05 ± 0.15 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 1 21
• Hall space group symbol: P 2c
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 2.103
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No