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Information card for entry 2108576
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| Coordinates | 2108576.cif |
|---|---|
| Structure factors | 2108576.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246904 (current) | 2020-01-16 | cif/ hkl/ Adding structures of 2108575, 2108576, 2108577, 2108578, 2108579, 2108580, 2108581, 2108582 via cif-deposit CGI script. |
2108576.cif 2108576.hkl |
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Users of the data should acknowledge the original authors of the
structural data.