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Information card for entry 2240030
Preview
| Coordinates | 2240030.cif |
|---|---|
| Structure factors | 2240030.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Valeroyl-beta-3-Ac6c-OH |
|---|---|
| Chemical name | 2-(1-Pentanamidocyclohexyl)acetic acid |
| Formula | C13 H23 N O3 |
| Calculated formula | C13 H23 N O3 |
| SMILES | CCCCC(=O)NC1(CC(=O)O)CCCCC1 |
| Title of publication | Conformation and crystal structures of 1-aminocyclohexaneacetic acid (β^3,3^Ac~6~c) in N-protected derivatives |
| Authors of publication | Ahmad Wani, Naiem; Gupta, Vivek K.; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 272 - 277 |
| a | 9.5894 ± 0.0005 Å |
| b | 12.5007 ± 0.0007 Å |
| c | 12.3709 ± 0.0008 Å |
| α | 90° |
| β | 109.984 ± 0.007° |
| γ | 90° |
| Cell volume | 1393.66 ± 0.15 Å3 |
| Cell temperature | 291 K |
| Ambient diffraction temperature | 291 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 | 0.1047 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1803 |
| Weighted residual factors for all reflections included in the refinement | 0.2132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240030.cif 2240030.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240030.cif 2240030.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240030.cif 2240030.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240030.cif 2240030.hkl |
| 124559 | 2014-10-05 | cif/ hkl/ Adding structures of 2240030, 2240031, 2240032 via cif-deposit CGI script. |
2240030.cif 2240030.hkl |
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