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Information card for entry 2240031
Preview
| Coordinates | 2240031.cif |
|---|---|
| Structure factors | 2240031.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Fmoc-beta-3,3-Ac6c-OH |
|---|---|
| Chemical name | 2-(1-{[(9H-fluoren-9-yloxy)carbonyl]amino}cyclohexyl)acetic acid |
| Formula | C23 H25 N O4 |
| Calculated formula | C23 H25 N O4 |
| SMILES | c12ccccc1c1ccccc1C2COC(=O)NC1(CCCCC1)CC(=O)O |
| 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 | 6.0834 ± 0.0004 Å |
| b | 12.7642 ± 0.0009 Å |
| c | 12.8399 ± 0.0009 Å |
| α | 94.018 ± 0.006° |
| β | 92.295 ± 0.006° |
| γ | 100.489 ± 0.006° |
| Cell volume | 976.53 ± 0.12 Å3 |
| Cell temperature | 291 K |
| Ambient diffraction temperature | 291 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 | 0.127 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| 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. |
2240031.cif 2240031.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240031.cif 2240031.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. |
2240031.cif 2240031.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. |
2240031.cif 2240031.hkl |
| 124559 | 2014-10-05 | cif/ hkl/ Adding structures of 2240030, 2240031, 2240032 via cif-deposit CGI script. |
2240031.cif 2240031.hkl |
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structural data.