Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018224
Preview
| Coordinates | 2018224.cif |
|---|---|
| Structure factors | 2018224.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<i>O</i>-allyl-L-seryl- α-aminoisobutyryl-L-valine methyl ester |
|---|---|
| Chemical name | (6S,12S)-methyl 6-(allyloxymethyl)-12-isopropyl-2,2,9,9-tetramethyl-4,7,10-trioxo-3-oxa- 5,8,11-triazatridecan-13-oate |
| Formula | C21 H37 N3 O7 |
| Calculated formula | C21 H37 N3 O7 |
| SMILES | O(C(C)(C)C)C(=O)N[C@@H](COCC=C)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)OC |
| Title of publication | <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<i>O</i>-allyl-<small>L</small>-seryl-α-aminoisobutyryl-<small>L</small>-valine methyl ester: a protected tripeptide with an allylated serine residue |
| Authors of publication | Gebreslasie, Hadgu Girmay; Jacobsen, Øyvind; Görbitz, Carl Henrik |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o359 - o363 |
| a | 19.753 ± 0.004 Å |
| b | 5.9369 ± 0.0012 Å |
| c | 21.343 ± 0.005 Å |
| α | 90° |
| β | 101.271 ± 0.003° |
| γ | 90° |
| Cell volume | 2454.7 ± 0.9 Å3 |
| Cell temperature | 105 ± 2 K |
| Ambient diffraction temperature | 105 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018224.cif 2018224.hkl |
| 180851 | 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 2/01/82. |
2018224.cif 2018224.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. |
2018224.cif 2018224.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018224.cif 2018224.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018224.cif 2018224.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2018224.cif 2018224.hkl |
| 27818 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018224 via cif-deposit CGI script. |
2018224.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.