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Information card for entry 4114121
Preview
Coordinates | 4114121.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-(tert-Butyldimethylsilanyloxymethyl)-4-(2,2-dichlorovinyl)- 6-oxabicyclo[3.2.1]octan-7-one |
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Formula | C16 H26 Cl2 O3 Si |
Calculated formula | C16 H26 Cl2 O3 Si |
SMILES | [C@@H]12[C@H](C[C@H]([C@@H](OC1=O)C2)C=C(Cl)Cl)CO[Si](C)(C)C(C)(C)C.[C@H]12[C@@H](C[C@@H]([C@H](OC1=O)C2)C=C(Cl)Cl)CO[Si](C)(C)C(C)(C)C |
Title of publication | Conformational Control in Activation of an Enediyne |
Authors of publication | M. F. Semmelhack; Lingyun Wu; Robert A. Pascal; Douglas M. Ho |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 10496 - 10497 |
a | 27.6648 ± 0.0005 Å |
b | 6.4448 ± 0.0001 Å |
c | 10.6563 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1899.96 ± 0.06 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0621 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for all reflections | 0.117 |
Weighted residual factors for significantly intense reflections | 0.1055 |
Goodness-of-fit parameter for all reflections | 1.044 |
Goodness-of-fit parameter for significantly intense reflections | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178912 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41. |
4114121.cif |
120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114121.cif |
67403 | 2012-09-25 | cif/ Adding structures of 4114121 via cif-deposit CGI script. |
4114121.cif |
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Users of the data should acknowledge the original authors of the
structural data.