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Information card for entry 4505018
Preview
| Coordinates | 4505018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | cis-2-aminocycloheptanecarboxylic acid |
|---|---|
| Formula | C8 H15 N O2 |
| Calculated formula | C8 H15 N O2 |
| SMILES | [NH3+][C@H]1[C@H](CCCCC1)C(=O)[O-].[NH3+][C@@H]1[C@@H](CCCCC1)C(=O)[O-] |
| Title of publication | Crystal Engineering with Alicyclic β-Amino Acids: Construction of Hydrogen-Bonded Bilayers |
| Authors of publication | Fábián, László; Kálmán, Alajos; Argay, Gyula; Bernáth, Gábor; Gyarmati, Zsuzsanna Cs. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 773 |
| a | 5.134 ± 0.001 Å |
| b | 6.317 ± 0.001 Å |
| c | 13.468 ± 0.001 Å |
| α | 101.5 ± 0.01° |
| β | 96.17 ± 0.01° |
| γ | 106.25 ± 0.02° |
| Cell volume | 404.68 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1543 |
| Weighted residual factors for all reflections included in the refinement | 0.1595 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.262 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CUkα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505018.cif |
| 179585 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/50. |
4505018.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505018.cif |
| 50108 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505016, 4505017, 4505018, 4505019, 4505020, 4505021, 4505022, 4505023 via cif-deposit CGI script. |
4505018.cif |
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Users of the data should acknowledge the original authors of the
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