Information card for entry 2108576

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(c1ccc(cc1)N)OCC
• 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: 8.24 ± 0.03 Å
• b: 5.4015 ± 0.0009 Å
• c: 19.519 ± 0.003 Å
• α: 90°
• β: 91.55 ± 0.06°
• γ: 90°
• Cell volume: 868 ± 3 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: 0.073
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes