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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 |
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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 |
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Users of the data should acknowledge the original authors of the
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