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Information card for entry 2019415
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| Coordinates | 2019415.cif |
|---|---|
| Structure factors | 2019415.hkl |
| Original paper (by DOI) | HTML |
| Common name | Boc-Ant-Gpn-OMe |
|---|---|
| Chemical name | Methyl 2-[1-({2-[(<i>tert</i>-butoxycarbonyl)amino]benzamido}methyl)cyclohexyl]acetate |
| Formula | C22 H32 N2 O5 |
| Calculated formula | C22 H32 N2 O5 |
| SMILES | COC(=O)CC1(CCCCC1)CNC(=O)c1ccccc1NC(=O)OC(C)(C)C |
| Title of publication | Conformation of a terminally protected βγ hybrid dipeptide Boc-Ant-Gpn-OMe stabilized by C~6~/C~7~ hydrogen bonds |
| Authors of publication | Wani, Naiem Ahmad; Gupta, Vivek Kumar; Kant, Rajni; Aravinda, Subrayashastry; Rai, Rajkishor |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 46 - 49 |
| a | 9.8759 ± 0.0004 Å |
| b | 7.823 ± 0.0003 Å |
| c | 29.0542 ± 0.0011 Å |
| α | 90° |
| β | 97.873 ± 0.004° |
| γ | 90° |
| Cell volume | 2223.54 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0867 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019415.cif 2019415.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019415.cif 2019415.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019415.cif 2019415.hkl |
| 104781 | 2014-03-11 | cif/ hkl/ Adding structures of 2019415 via cif-deposit CGI script. |
2019415.cif 2019415.hkl |
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Users of the data should acknowledge the original authors of the
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