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Information card for entry 2233239
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| Coordinates | 2233239.cif |
|---|---|
| Structure factors | 2233239.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | <i>cyclo</i>-(Met-Leu-Ile-Pro-Pro-Phe-Phe-Val-Ile) |
|---|---|
| Chemical name | Cyclolinopeptide B methanol trisolvate |
| Formula | C59 H95 N9 O12 S |
| Calculated formula | C59 H95 N9 O12 S |
| SMILES | S(CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)[C@@H](C)CC)CCC3)CCC2)Cc1ccccc1)Cc1ccccc1)C(C)C)[C@@H](C)CC)C.OC.OC.OC |
| Title of publication | Cyclolinopeptide B methanol trisolvate |
| Authors of publication | Schatte, Gabriele; Labiuk, Shaunivan; Li, Bonnie; Burnett, Peta-Gaye; Reaney, Martin; Grochulski, Pawel; Fodje, Michel; Yang, Jian; Sammynaiken, Ramaswami |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o50 - o51 |
| a | 10.374 ± 0.002 Å |
| b | 19.624 ± 0.004 Å |
| c | 15.576 ± 0.004 Å |
| α | 90° |
| β | 100.065 ± 0.0013° |
| γ | 90° |
| Cell volume | 3122.1 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.68878 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233239.cif 2233239.hkl |
| 181254 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/32. |
2233239.cif 2233239.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233239.cif 2233239.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233239.cif 2233239.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. | 2233239.cif 2233239.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233239.cif 2233239.hkl |
| 32300 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233239 via cif-deposit CGI script. |
2233239.cif |
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Users of the data should acknowledge the original authors of the
structural data.