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Information card for entry 1503247
Preview
Coordinates | 1503247.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H71 Co N7 O14 |
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Calculated formula | C54 H69 Co N7 O14 |
SMILES | [Co]123(C#N)(C#N)[N]4[C@]5([C@@H]6[N]1=C(C(=C1N2C(C([C@@H]1CCC(=O)OC)(C)C)=CC1=[N]3C([C@@]([C@@]21CCC(=O)O2)(C)CC(=O)NCC=O)=C(C=4[C@H]([C@@]5(CC(=O)OC)C)CCC(=O)OC)C)C)[C@]([C@H]6CC(=O)OC)(C)CCC(=O)OC)C |
Title of publication | New hydrophobic vitamin B12 derivatives via ring-opening reactions of c-lactone. |
Authors of publication | ó Proinsias, Keith; Sessler, Jonathan L.; Kurcoń, Sylwester; Gryko, Dorota |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 20 |
Pages of publication | 4674 - 4677 |
a | 12.076 ± 0.0008 Å |
b | 15.9699 ± 0.001 Å |
c | 28.376 ± 0.0015 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5472.4 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1054 |
Residual factor for significantly intense reflections | 0.06 |
Weighted residual factors for significantly intense reflections | 0.1351 |
Weighted residual factors for all reflections included in the refinement | 0.1613 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503247.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503247.cif |
37127 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503247 via cif-deposit CGI script. |
1503247.cif |
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Users of the data should acknowledge the original authors of the
structural data.