Information card for entry 2108579

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(=O)c1ccc(N)cc1)CC
• 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: 6.341 ± 0.0007 Å
• b: 5.1594 ± 0.0005 Å
• c: 24.52 ± 0.06 Å
• α: 90°
• β: 96.05 ± 0.05°
• γ: 90°
• Cell volume: 798 ± 2 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: 0.0615
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes