Information card for entry 2108580

Structure parameters

• Common name: Benzocaine
• Chemical name: 4-aminobenzoic acid ethyl ester
• Formula: C9 H11 N O2
• Calculated formula: C9 H11 N O2
• SMILES: O=C(OCC)c1ccc(N)cc1
• Title of publication: A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)
• Authors of publication: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 1
• a: 8.171 ± 0.013 Å
• b: 5.3995 ± 0.0009 Å
• c: 19.515 ± 0.003 Å
• α: 90°
• β: 92 ± 0.04°
• γ: 90°
• Cell volume: 860.5 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1521
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes